SMILE
stringlengths 1
100
| SELFIE
stringlengths 3
558
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|---|---|
CC1=C(C(=O)N=c2cco[nH]2)C2(CCCC2)NC(Nc2nc3ccccc3o2)=N1 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][=C][C][=C][O][NH1][Ring1][Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][N][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][Ring2][Ring1][N] |
O=C(NC1CCC(CCN2CCc3ccccc3C2)CC1)Oc1ccccc1 | [O][=C][Branch2][Ring1][=N][N][C][C][C][C][Branch1][P][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring2][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=c1n(CCO)c(O)nc(=Nc2cccc(-c3ccon3)c2)n1Cc1ccc(Cl)cc1 | [O][=C][N][Branch1][Ring2][C][C][O][C][Branch1][C][O][=N][C][=Branch2][Ring1][Ring1][=N][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][=C][Ring1][O][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
c1ccc(-c2csc3ncnc(N4CCC(CN5CCC5)CC4)c23)cc1 | [C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][S][C][=N][C][=N][C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring2][C][C][Ring1][O][=C][Ring2][Ring1][Ring2][Ring1][P][C][=C][Ring2][Ring1][#Branch2] |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1 | [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][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1(C)OP(=O)(c2ccccc2)C=C1Br | [C][C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][Br] |
Clc1cc(Nc2ncnc3cc[nH]c23)ccc1OCc1ccccn1 | [Cl][C][=C][C][Branch1][#C][N][C][=N][C][=N][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][C][=C][Ring1][S][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CSc1nccc(N2CCC(NCCN3CCOCC3)CC2)n1 | [C][S][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] |
O=C(CSc1nnnn1-c1cccc2c1CCCC2)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
NC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1] |
COc1ccc(CN(CCCOc2cccc(CC(N)=O)c2)CC(c2ccccc2)c2ccccc2)c(F)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][N][Branch2][Ring1][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Ring1][#Branch2][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring2][Branch1] |
Clc1ccc(-c2ccc3nccc(Nc4ccc(N5CCOCC5)cc4)c3c2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][N][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] |
COC(=O)C1(Cc2ccc(OC)cc2)C2c3cc(C(=O)N(C)C)n(CCO)c3CC2CN1C(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Branch1][Ring2][C][C][O][C][=Ring1][=N][C][C][Ring1][S][C][N][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(=O)OCC(NC(=O)C(C)N)P(=O)(O)O | [C][C][=Branch1][C][=O][O][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][N][P][=Branch1][C][=O][Branch1][C][O][O] |
CC1(C)CC(OP(=O)(N2CC2)N2CC2)CC(C)(C)N1[O] | [C][C][Branch1][C][C][C][C][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][=Branch1][N][C][C][Ring1][Ring1][N][C][C][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][N][Ring2][Ring1][C][OH0] |
C=CCOc1ccc(Br)cc1C(=O)c1cccnc1 | [C][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(C)c1c[nH]c(C(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)C(NC=O)C(C)C)n1 | [C][C][Branch1][C][C][C][=C][NH1][C][Branch2][Ring2][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][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][Ring2][N][C][=O][C][Branch1][C][C][C][=N][Ring2][Ring2][C] |
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCC2CCC2)nc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][O][C][C][C][C][C][Ring1][Ring2][N][=C][Ring2][Ring1][Branch1] |
Cc1cc(C)n2nc(SCC(=O)N(C(C)C)C(C)C)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] |
COc1ccccc1NC(=O)NCC1(c2ccccc2)CCCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N] |
O=C(Nc1nc2ccc(F)cc2s1)N1CCC(F)(c2ncc(CC(O)CO)cc2Cl)CC1 | [O][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][C][C][C][Branch1][C][F][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=C][Ring1][O][Cl][C][C][Ring2][Ring1][Ring1] |
Cc1cc(C)n(CCNC(=O)c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=C] |
O=C(NCCc1c(-c2ccc(F)cc2)[nH]c2ccc(Br)cc12)NS(=O)(=O)c1ccccc1 | [O][=C][Branch2][Ring1][P][N][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][P][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN1C(=O)C(Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N] |
COc1oc(-c2ccc(Cl)cc2)nc1C(F)(F)F | [C][O][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F] |
O=c1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)sc(N2CCOCC2)c1 | [O][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][Ring1][P][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=N] |
COC(CC(C)C)C1CCC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)OCc2ccccc2)C1 | [C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][O][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][N] |
COc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)ccc1-c1nc2cc(Cl)c(F)cc2[nH]1 | [C][O][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][Branch2][NH1][Ring1][O] |
Nc1nc(NCc2ccco2)c2ncn(C3OC(CO)C(O)C3O)c2n1 | [N][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][N][=C][N][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][=Branch2] |
CNc1ncccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2 | [C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
CCS(=O)(=O)N1CCc2c(cccc2NCc2ncc[nH]2)C1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][Branch1][S][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][P] |
CCOCC(=O)OC(CC(C)C12CCC3(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4C(OC(=O)COCC)CC13O2)C(OC(=O)COCC)C(C)(C)O | [C][C][O][C][C][=Branch1][C][=O][O][C][Branch2][=Branch1][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][=Branch2][Branch1][C][C][C][Ring1][#C][C][Branch1][#Branch2][O][C][=Branch1][C][=O][C][O][C][C][C][C][Ring2][Ring1][=C][Ring2][Ring1][O][O][Ring2][Ring1][#C][C][Branch1][#Branch2][O][C][=Branch1][C][=O][C][O][C][C][C][Branch1][C][C][Branch1][C][C][O] |
O=S1(=O)N=C(Nc2nncs2)c2ccccc21 | [O][=S][=Branch1][C][=O][N][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] |
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)Cc6cc7c(nc6C(C)(C)C5CCC43C)SCC7)C12 | [C][=C][Branch1][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][Branch2][Ring2][N][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=N][C][C][C][Ring1][P][Ring2][Ring1][=Branch1][C][S][C][C][Ring1][#C][C][Ring2][Ring2][Ring2][Ring2][Ring1][P] |
C=COC(=O)C=Cc1ccc(OCCCCCCCC)cc1 | [C][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][C][C][C][C][=C][Ring1][#C] |
CCCCC(NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1[nH]nc2cc(Cl)ccc12 | [C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][NH1][N][=C][C][=C][Branch1][C][Cl][C][=C][C][=Ring1][#Branch2][Ring1][#Branch1] |
Clc1ccc(C(c2ccc3nccc(C=Cc4ccccc4)c3c2)c2nccs2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][N][C][=C][C][=C][N][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=C] |
C=C(Cl)C(=CBr)CCC=C(C)C | [C][=C][Branch1][C][Cl][C][=Branch1][Ring1][=C][Br][C][C][C][=C][Branch1][C][C][C] |
Cc1cc(C(=O)Nc2csc(C34COC(C)CC3CSC(=N)N4)n2)n(C)n1 | [C][C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=C][S][C][Branch2][Ring1][Branch1][C][C][O][C][Branch1][C][C][C][C][Ring1][#Branch1][C][S][C][=Branch1][C][=N][N][Ring1][N][=N][Ring1][P][N][Branch1][C][C][N][=Ring2][Ring1][#Branch2] |
Cc1cc(CN(C)CC2CCCCC2)no1 | [C][C][=C][C][Branch1][#C][C][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring1][#C] |
O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(c2nc(-c3cccs3)no2)CC1 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][S] |
C=C(C)Cn1ccc2c(Oc3ccc(N)cc3)ncnc21 | [C][=C][Branch1][C][C][C][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=C][N][=C][Ring1][=C][Ring1][P] |
O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCN(c2cccc(Cl)c2)CC1 | [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][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] |
NC(=O)C1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21 | [N][C][=Branch1][C][=O][C][C][S][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] |
NCCc1cc(F)cc(C(=O)N2CCN(C(=O)c3cnc(OC4CCNC4)c(-c4ccc(F)cc4)c3)CC2)c1 | [N][C][C][C][=C][C][Branch1][C][F][=C][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][O][C][C][C][N][C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][O][=C][Ring2][Ring2][Ring2] |
COc1cccc2c1c(CC(N)=O)c(C)n2Cc1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Branch1][C][C][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(NCc1ccco1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S] |
CCc1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] |
O=C(CCCCCCNC(=O)c1cnc(N2CCC(O)(c3ccc(Cl)cc3)CC2)nc1)NO | [O][=C][Branch2][Ring2][S][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2][N][O] |
COC(=O)C1=CC23CCCCC2OC1(C)OO3 | [C][O][C][=Branch1][C][=O][C][=C][C][C][C][C][C][C][Ring1][=Branch1][O][C][Ring1][#Branch2][Branch1][C][C][O][O][Ring1][O] |
Cc1ccc(O)c(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c1 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] |
O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1 | [O][=C][Branch1][C][O][C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=c1ncccn1C1C(O)C(O)C2(CO)CC12 | [O][=C][N][=C][C][=C][N][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][Ring1][C][O][C][C][Ring1][#Branch2][Ring1][Branch1] |
NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1 | [N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][C][C][C][O][Ring1][Branch1] |
CCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O | [C][C][O][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][C][Ring1][#C][=O] |
O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1cnccn1 | [O][=C][Branch2][Ring1][O][N][C][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][N][=C][C][=N][Ring1][=Branch1] |
CNc1nc(NCc2ccc(NC(=O)c3cc(F)c(Cl)nc3Cl)cc2)c2ccccc2n1 | [C][N][C][=N][C][Branch2][Ring2][Ring1][N][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=C] |
O=C(c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)N1CCCCC1 | [O][=C][Branch2][Branch1][O][C][=C][C][=C][C][Branch2][Ring2][#C][C][=C][C][=C][N][=C][N][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][=C][Ring2][Ring1][P][N][C][C][C][C][C][Ring1][=Branch1] |
CNC(=O)C1OC2OC1C(=O)N(Cc1ccccc1)C2Cc1ccccc1 | [C][N][C][=Branch1][C][=O][C][O][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cccc(C2=NNC(=O)C2=NNc2ccccn2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][N][C][=Branch1][C][=O][C][Ring1][=Branch1][=N][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] |
O=C1Oc2ccc3ccccc3c2CC1C(=O)c1cccs1 | [O][=C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] |
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 | [C][C][=C][C][=C][Branch2][=Branch1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring2][Branch2] |
OC(=NC1CCNCC1)c1cc(Cc2nnc(O)c3c2NCCC3)ccc1F | [O][C][=Branch1][#Branch2][=N][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F] |
COCCNc1ncnc2c1ncn2C1CN(Cc2ccc(Cl)cc2)CC(CO)O1 | [C][O][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][Ring1][C][O][O][Ring1][S] |
Cc1cc(-c2ccccc2)nn1-c1nc2c(c(=O)[nH]c(=O)n2C)n1C | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C] |
CCc1nc2cc(C=CC(=O)NO)ccn2c1CN(CC)CCC(C)C | [C][C][C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=Branch1][C][=O][N][O][C][=C][N][Ring1][N][C][=Ring1][#C][C][N][Branch1][Ring1][C][C][C][C][C][Branch1][C][C][C] |
O=C(OCCF)N1CCN([N+]([O-])=NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 | [O][=C][Branch1][Branch1][O][C][C][F][N][C][C][N][Branch2][Ring1][O][N+1][Branch1][C][O-1][=N][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][=Branch1] |
CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)C2CC=C(C)CC32)SCCS1 | [C][C][C][C][C][C][C][Branch2][Ring2][Ring1][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][=C][Ring1][#Branch1][S][C][C][S][Ring2][Ring1][#Branch1] |
CSc1ccccc1NC(=O)c1noc2c1CCC2 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1] |
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(C#N)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][NH1][N][=Ring1][P][N][=C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C][C][C][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] |
COc1cc(N2CCc3ncnc(OC4CCN(C(=O)C5CCOCC5)C4)c3C2)cnc1OC | [C][O][C][=C][C][Branch2][Ring2][#Branch2][N][C][C][C][=N][C][=N][C][Branch2][Ring1][#Branch1][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=C][N][=C][Ring2][Ring1][=C][O][C] |
CCCC1(CCC)CCCc2c1cc([N+](=O)[O-])c(N(C)C)c2[N+](=O)[O-] | [C][C][C][C][Branch1][Ring2][C][C][C][C][C][C][C][=C][Ring1][=Branch2][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1] |
NC(=O)c1cc[n+](COC[n+]2ccc(C=NO)c(F)c2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=N+1][Branch2][Ring1][Ring2][C][O][C][N+1][=C][C][=C][Branch1][Ring2][C][=N][O][C][Branch1][C][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] |
N=C(N)NCCCC1NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O | [N][=C][Branch1][C][N][N][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][Ring2][Ring2][#C][=O] |
CCC(C)NC(=O)c1ccccc1NC(=O)C(=Cc1ccc(OC)cc1)c1ccccc1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][=C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCOC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1 | [C][C][C][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][=C][Ring2][Ring1][Branch1] |
CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1C=NCCc1ccc(OC)c(OC)c1 | [C][C][C][C][=N][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][O][=C][Ring1][#C][C][=N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] |
Cc1cc(C)c(NC(=O)NC2CCCCC2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] |
Cc1cn(C2CC(O)C(CN(C)C(=O)CBr)O2)c(=O)[nH]c1=O | [C][C][=C][N][Branch2][Ring1][Branch2][C][C][C][Branch1][C][O][C][Branch1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Br][O][Ring1][=N][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring2][=O] |
S=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1 | [S][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1] |
CC(=O)c1ccc(C=CC(=O)Nc2ccc(-c3nc4c(CC(=O)O)cc([N+](=O)[O-])cc4n3O)cc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][P][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=N][N][Ring1][S][O][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring2][C] |
O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccc(Cl)cc1 | [O][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][C][S][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CCC(C)C1CNC(=S)N1CC1CCN(CC2CCC(C)CC2)CC1 | [C][C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][C][C][N][Branch1][=N][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C] |
COc1ccc(CNC(=O)CCCc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][=C][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][#C] |
Nc1ccn(C2OC(COP(=O)(O)OCCC34CC5CC(CC(C5)C3)C4)C(O)C2O)c(=O)n1 | [N][C][C][=C][N][Branch2][Ring2][S][C][O][C][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][C][O][C][Ring2][Ring1][Branch2][O][C][=Branch1][C][=O][N][=Ring2][Ring1][S] |
CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2F)cc1)C(F)(F)F | [C][C][Branch1][C][O][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F] |
N#Cc1c(NC(=O)CCC(=O)O)ccc2ccccc12 | [N][#C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] |
CS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N][Ring1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] |
CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)Cc2ccccc2)c1=O | [C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Branch1][P][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S][=O] |
CCCCCCC=Cc1ccccc1C=CC(O)C(O)CCCC(=O)OC | [C][C][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C] |
N#CN=C(Nc1cccc2[nH]ccc12)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1 | [N][#C][N][=C][Branch1][#C][N][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] |
O=C(C1CCCCC1)N1CCC(Oc2ccc(N=C(O)N3Cc4ccccc4C3)cn2)CC1 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][S][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2] |
CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CC1CNc2ccccc2O1 | [C][N][Branch2][Ring1][=N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1C | [C][C][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][=Branch2][Ring2][=N][=C][C][C][C][Branch1][C][C][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][P][C][C][C][Ring2][Ring1][Branch1][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][S][C][Ring2][Ring2][Ring2][C] |
Cc1ccc(S(=O)(=O)c2ncccc2CN2CCOCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] |
c1cc2ccc3cccc4c(-n5cccc5)cc(c1)c2c34 | [C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][C][=C][Ring1][S][Ring1][N] |
Fc1ccc(-c2[nH]c(-c3ccccc3)cc2-c2ccncn2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][#Branch2][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] |
Cc1ccsc1CN1CCC2OC(C(=O)N3CCCO3)CCC21 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][C][C][O][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][=N][Ring1][S] |
Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)C)n2C)CC3)no1 | [C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][C][Ring2][Ring1][Branch1][=N][O][Ring2][Ring1][=N] |
Nc1ccccc1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] |
Subsets and Splits