SMILE
stringlengths 1
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stringlengths 3
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CCCCCOc1nc(N)nc2c1ncn2C=C1CC1(CO)CO | [C][C][C][C][C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C][=C][C][C][Ring1][Ring1][Branch1][Ring1][C][O][C][O] |
COc1cc(C=Cc2ccc(C(=O)C=Cc3ccc(OC)c(OC)c3OC)cc2)cc(OC)c1O | [C][O][C][=C][C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][C][=C][Ring2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S][O] |
O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccco1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1] |
CCC(C)C(NC(=O)C1CCCN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OC | [C][C][C][Branch1][C][C][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] |
O=C(c1ccccc1)C1CCNCC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1] |
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccco2)cc1C | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][C] |
O=C(NN=Cc1ccoc1)c1cc(O)cc(O)c1 | [O][=C][Branch1][O][N][N][=C][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2] |
CCOC(=O)C(C(=O)OCC)C1CCS(=O)(=O)C1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CCCCc1ccc(-c2nc(CNC3CC3)co2)cc1 | [C][C][C][C][C][=C][C][=C][Branch1][P][C][=N][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][=C][O][Ring1][#Branch2][C][=C][Ring1][S] |
O=C(C=Cc1ccccc1)Nc1cccc(C(=O)O)c1 | [O][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2] |
Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)c[n+]1[O-] | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=N+1][Ring2][Ring1][=N][O-1] |
CC1(C)SCC(C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)Nc1cn(C(N)=O)c2ccccc12 | [C][C][Branch1][C][C][S][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] |
COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C(c2ccccc2)NC12C(=O)Nc1ccccc12 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Branch1][Ring2][C][Ring1][#Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
COc1cc(OCc2csc(C3(O)CC(C)OC(C)C3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 | [C][O][C][=C][C][Branch2][Ring1][=C][O][C][C][=C][S][C][Branch2][Ring1][C][C][Branch1][C][O][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][=Branch2][=N][Ring1][=C][=C][C][=C][Branch1][P][C][=C][N][N][=C][Branch1][Ring1][O][C][S][C][Ring1][#Branch1][=N][Ring1][#Branch2][O][C][Ring1][#C][=C][Ring2][Ring2][Ring1] |
COc1ccc(C=C2SC(=S)N(CCC(=O)N3CCCCC3CCO)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][S][C][=Branch1][C][=S][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][O] |
OC(C=Cc1cc(Cl)ccc1-n1cnnn1)=NC1CC=CCCOc2ccccc2-n2cnc1n2 | [O][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1][=N][C][C][C][=C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Ring1][P][=N][Ring1][Branch1] |
O=C(CCc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2 | [O][=C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][C][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N] |
COc1ccc(OC(C)C(=O)O)c2c(=O)ccccc12 | [C][O][C][=C][C][=C][Branch1][O][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Ring2][Ring1][C][=Ring1][Branch2] |
COc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)c3c(c2Cl)C(O)CO3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][=C][C][=Branch1][Branch1][=C][Ring1][P][Cl][C][Branch1][C][O][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][=N] |
N=C(N)c1ccc(C2(C3CC3)NC(=O)N(CC(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)c3ccccc3)C2=O)cc1 | [N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Branch1][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#C][=O][C][=C][Ring2][Ring2][=Branch1] |
O=c1c2sccc2nc(SCc2cccc([N+](=O)[O-])c2)n1C1CC1 | [O][=C][C][S][C][=C][C][=Ring1][Branch1][N][=C][Branch2][Ring1][C][S][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] |
Cc1cc(C(=O)NCc2ccc(F)cc2)c2c(C3CCCN3)noc2n1 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][Branch2][C][C][C][C][N][Ring1][Branch1][=N][O][C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2] |
NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC12CC2 | [N][C][C][N][Branch2][Ring2][Branch1][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][C][Cl][C][C][Ring2][Ring1][Branch2][C][C][Ring1][Ring1] |
Cc1ccc(N2CCc3ncnc(NC(C)c4ccccn4)c3C2)nc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][C][=N][C][=N][C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][=Branch2] |
CCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1 | [C][C][C][C][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring1][#C] |
COC(=O)c1oc2ccccc2c1NC(=O)CNc1ccccc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(CCOC2CCCCC2N2CCC(OCc3ccccc3)C2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][N][O][C] |
O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 | [O][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N(C)C(C)=O)CC2 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][C][C][Ring2][Ring1][#Branch2] |
COc1ccc2c(c1)Oc1nc(-c3ccc(C)cc3)nc(SCC(=O)Nc3cccc(C(=O)O)c3)c1C2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][O][C][Ring2][Ring1][S] |
COC(=O)C1(C)C2CC(C)C(c3ccccc32)N1C(=O)C(F)(F)F | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][Ring1][=C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] |
COc1cc2[nH]c(C(=O)NCc3ccccc3)cc2c(OC)c1OC | [C][O][C][=C][C][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][#C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] |
CCc1nc(C)ccc1OCC(=O)N(CC)CC | [C][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C] |
COC(=O)C1(C)CCCC2(C)C1CC(O)C13C=C(C)C(C1)C(OC(C)=O)CC23 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][Branch1][C][O][C][C][=C][Branch1][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][Ring2][Ring1][Ring1][Ring1][=N] |
N#Cc1cc([N+](=O)[O-])cnc1Nc1ccccc1 | [N][#C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)OC(=O)C1CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2cc(C#N)[nH]c21 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][Ring1][C][#N][NH1][C][=Ring1][#Branch1][Ring2][Ring1][Branch2] |
COc1ccc(NCc2ccccn2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 | [C][O][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][P] |
CCN(C(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2)c1ccc(C)cc1C | [C][C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][O][C][Ring1][#C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] |
c1ccc2cc(OCC3CO3)ccc2c1 | [C][=C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][C][Ring1][O][=C][Ring1][#C] |
CCn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccc(C)cc3C)ccc21 | [C][C][N][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][Ring1][=Branch2][=N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring2][Ring2] |
CS(=O)(=O)NCC12COCC1CN(Cc1ccc3c(c1)OCO3)C2 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][Branch1][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][C] |
CN(C)CCn1nc2c3c(c(NCCN4CC4)ccc31)C(=O)c1ccncc1-2 | [C][N][Branch1][C][C][C][C][N][N][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] |
CCCCCCNC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C | [C][C][C][C][C][C][N][C][C][C][C][C][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C] |
COC1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O | [C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][=C][Branch1][C][C][N][C][Ring1][=C][=N][O][C][Ring1][Branch1][=O] |
Cc1n[nH]c(C(=O)O)c1-c1cccc(-c2ccc(F)cc2)c1 | [C][C][=N][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N] |
COc1cc(OC)cc(-c2cccc(Cc3cn(Cc4ccc(F)cc4)c(N)n3)c2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=N][Ring1][=C][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N] |
CN(C)C(=O)Cc1cn(-c2ccc(F)cc2)nc1-c1ccc(Cl)c(Cl)c1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CC(N)C1CC2CCC1(C)C2(C)C | [C][C][Branch1][C][N][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C] |
CCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
Cc1ccc(C)n1-c1c(C(=O)NCC(C)N(C)C)cnn1C | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][Branch1][C][C][C][C][=N][N][Ring1][=C][C] |
O=C1N2CC(CCC2C(O)=Nc2cc(N3CCCC3)nc(N3CCCC3)c2)N1OS(=O)(=O)O | [O][=C][N][C][C][Branch2][Ring2][Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S][N][Ring2][Ring1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][O] |
COc1ccccc1OC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=N][O][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
COc1ccc(C2C=C(c3nnn(Cc4ccccc4)c3C)NC(=S)N2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][=C][Branch2][Ring1][Ring2][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][N][C][=Branch1][C][=S][N][Ring2][Ring1][Ring2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] |
CC(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][C][Ring1][P][S][C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cccc(NC(=O)CCN2CCC(C(N)=O)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] |
CC(=CCOc1cc(=O)oc2ccccc12)CCC=C(C)CCC1OC1(C)C | [C][C][=Branch2][Ring1][Branch1][=C][C][O][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][C][=C][Branch1][C][C][C][C][C][O][C][Ring1][Ring1][Branch1][C][C][C] |
Brc1cc2c(NCc3ccccc3)ncnc2s1 | [Br][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][=C][S][Ring1][P] |
CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1 | [C][C][C][C][=N][C][Branch1][Ring1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][N][Ring1][O][C][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][#Branch1] |
CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCC(=O)NCCO)cc2)n1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=C][N][=Ring2][Ring2][C] |
CCOC(=O)C(=O)CC(=O)c1ccc(OC)cc1 | [C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
Cc1cc(C)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][N] |
CCC(=O)C(C#N)(c1ccc(OC)c(OC)c1)C(C)C | [C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C] |
O=C1Nc2c(F)cccc2C1=C1Nc2ccccc2C1=O | [O][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] |
CC(C)Nc1c(C#N)c(Cl)c(C#N)c(NC(C)C)c1C#N | [C][C][Branch1][C][C][N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=C][Ring1][#C][C][#N] |
O=C(O)Cn1c(=O)[nH]c(=O)c2[nH]cnc21 | [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][O] |
O=C(O)C(S)=Cc1c[nH]c2ccc(F)cc12 | [O][=C][Branch1][C][O][C][Branch1][C][S][=C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1] |
Cc1cccc(NC(=O)c2cnn3ccccc23)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C][C] |
CC(=O)N1CC2CC1CN2c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)c(F)c1 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Branch2] |
CC(C)=CCCC(C)=CCCC=CCCC1(C)CCc2cc(O)c(C)c(C)c2O1 | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][C][C][=C][C][C][C][Branch1][C][C][C][C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][O][Ring1][=C] |
CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][F] |
CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2=CCC(Br)C=C2)c1 | [C][C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=N][Ring1][=Branch2][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][S] |
CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cc(OCC(C)(C)CO)ccn4)n3)ccc2[nH]1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][N][O][C][C][Branch1][C][C][Branch1][C][C][C][O][=C][C][=N][Ring1][=N][=N][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][=N] |
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCc2ccccc2C1 | [O][=C][Branch2][Ring1][P][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
Cc1nnc2c(O)n(Cc3ccccc3)nc(-c3ccccc3)c1-2 | [C][C][N][=N][C][=C][Branch1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] |
CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ccnc12 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][=C][C][=N][C][=Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1] |
COC(=O)C1CCCN1C1(c2ccccc2)C(O)=Nc2ccc(-c3c(C)noc3C)cc21 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][=N][Ring2][Ring1][#Branch1] |
Cc1c(C(=O)O)[nH]c2c1C(=O)CC(c1ccccc1)C2 | [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
COc1cc2c(c3c1c(=O)c1c4ccc(Br)cc4ccc1n3C)C(O)C(O)C(C)(C)O2 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][Ring1][#Branch1][=C][C][=C][Ring1][O][N][Ring1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][O] |
COc1cc(OC)c(OC)cc1CNc1cnc2nc(N)nc(N)c2c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][N][C][=C][N][=C][N][=C][Branch1][C][N][N][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N] |
NC(CC(=O)O)C(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O | [N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C][O][C][Branch1][S][N][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring1][=C][O] |
CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NC(C)c1ccccc1 | [C][C][C][C][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring2][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(O)CCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 | [O][=C][Branch1][C][O][C][C][C][N][C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=N][O][C][=C][Ring1][Branch1][C][=Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] |
O=C1CCC(c2ccc(NC(=O)CCl)cc2)=NN1 | [O][=C][C][C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Cl][C][=C][Ring1][O][=N][N][Ring1][P] |
Cc1nc(N2CCCCC2)nc(NCc2ccc(F)cc2)c1C | [C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C] |
CC(C(=O)NCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1 | [C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][C][O][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=C][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] |
CC(N)Cn1ccc2ccc3cccnc3c21 | [C][C][Branch1][C][N][C][N][C][=C][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][=N] |
CN(C)c1cccc([N+](=O)[O-])c1 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] |
O=c1c2c(no[n+]2[O-])c2ccccc2n1-c1ccccc1 | [O][=C][C][C][=Branch1][#Branch1][=N][O][N+1][=Ring1][Branch1][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(=O)OCC1OC(n2cnc(N=NN(C)C)c2C(N)=O)C(OC(C)=O)C1OC(C)=O | [C][C][=Branch1][C][=O][O][C][C][O][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][Branch2][N][=N][N][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][N][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring1][=Branch1][O][C][Branch1][C][C][=O] |
c1ccc(CN2Cc3ccccc3-n3nncc3C2)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][C][=C][Ring1][Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] |
CC(Nc1ncnc2[nH]c(-c3ccc(CNCCCCCC(=O)NO)cc3)cc12)c1ccccc1 | [C][C][Branch2][Ring2][O][N][C][=N][C][=N][C][NH1][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][N][C][C][C][C][C][C][=Branch1][C][=O][N][O][C][=C][Ring1][P][=C][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC(C)(C)N=c1c(O)c(O)c1=NCc1cc(F)cc(F)c1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Ring1][=Branch1][=N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] |
CCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][Branch1][C][C][C] |
CCC(Cc1ccccc1)NC(=O)C=Cc1ccco1 | [C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][O][Ring1][Branch1] |
Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)s1 | [C][C][=C][N][=C][Branch2][Ring2][Ring2][C][O][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][S][Ring2][Ring1][N] |
Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12 | [Br][C][C][=N][N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] |
CC(O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O | [C][C][Branch1][C][O][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O] |
COc1cc2c(cc1OC)-c1c(-c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(Cl)cc3)cn1CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][S] |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2ccccc12 | [C][O][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
CC(=O)c1cc(CN2CC(NS(=O)(=O)N(C)C)C(C(C)C)C2)cs1 | [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#C][C][N][C][C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#C][=C][S][Ring2][Ring1][Branch1] |
Subsets and Splits