smiles
stringlengths 3
189
| selfies
stringlengths 7
623
| target
int64 0
1
|
|---|---|---|
CCN(CC)C(C)=NN=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4 | [C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][=N][N][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch1][C][C][C][=C][Branch1][Branch2][C][Ring1][Branch2][=C][Ring1][=N][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Branch1][=Branch2][O][C][=C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][S][O][Ring2][Ring2][=Branch2] | 0 |
CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=N][Ring1][Branch2][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Branch1][=Branch2][O][/C][=C][/C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][Ring2][Ring2][=C][O][Ring2][Ring2][#Branch1] | 0 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch1][P][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#C][C] | 0 |
CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O] | 0 |
COCOC(=O)C1N2C(=O)C(N3C(=O)C(c4ccc(O)cc4)NC3(C)C)C2SC1(C)C | [C][O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Ring1][=N][Branch1][C][C][C][C][Ring2][Ring1][Ring2][S][C][Ring2][Ring1][#Branch1][Branch1][C][C][C] | 0 |
COCOC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)C(c4ccccc4)NC3(C)C)[C@H]2SC1(C)C | [C][O][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][Ring1][S][C][Ring2][Ring1][=Branch1][Branch1][C][C][C] | 0 |
CC(C)c1ccccc1OCC1=NCCN1 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][C][N][Ring1][Branch1] | 0 |
Cc1ccc(C(C)C)c(OCC2=NCCN2)c1 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][#Branch2][O][C][C][=N][C][C][N][Ring1][Branch1][=C][Ring1][S] | 0 |
Clc1ccc(OCC2=NCCN2)cc1Cl | [Cl][C][=C][C][=C][Branch1][#Branch2][O][C][C][=N][C][C][N][Ring1][Branch1][C][=C][Ring1][=N][Cl] | 1 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | 0 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | 0 |
CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2C(C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(=O)CC)[C@@H](C)C(=O)[C@]3(CO3)CC(C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)C[C@@H]1OC | [C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][C][O][C@@H1][Branch2][=Branch1][#C][O][C@@H1][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][Branch1][C][O][Ring1][Ring1][C][C][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring2][Branch2][C][C][C@@H1][Ring2][Ring2][P][O][C] | 0 |
COC1CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(N(C)C)C3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)OC(C)C1O | [C][O][C][C][C][Branch2][=Branch1][=Branch2][O][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][O][C][Branch1][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][C@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][Ring2][C][O][C][Branch1][C][C][C][Ring2][Ring2][=N][O] | 0 |
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O | [C][O][C@H1][C][C@H1][Branch2][#Branch1][Ring1][O][C@H1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring2][#Branch2][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][Ring1][O][C][Branch1][C][C][=O] | 0 |
CN(C)[C@@H]1C(=O)/C(=C(/O)NC(C(=O)O)N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 | [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][/C][=Branch2][Ring1][O][=C][Branch1][C][/O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring2][#Branch2][Ring2][Ring1][Ring2] | 0 |
CN(C)C1C(=O)/C(=C(/O)NCN2CCN(C(=N)N=C(N)N)CC2)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12 | [C][N][Branch1][C][C][C][C][=Branch1][C][=O][/C][=Branch2][Ring1][O][=C][Branch1][C][/O][N][C][N][C][C][N][Branch1][O][C][=Branch1][C][=N][N][=C][Branch1][C][N][N][C][C][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][O][C][Ring1][=C][C][C][Ring2][Ring2][#Branch2][Ring2][Ring1][Ring2] | 0 |
CN(C)C1C(=O)/C(=C(/O)NCN2CCN(CCO)CC2)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12 | [C][N][Branch1][C][C][C][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][Branch1][C][/O][N][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][O][C][Ring1][=C][C][C][Ring2][Ring2][#Branch1][Ring2][Ring1][Ring2] | 0 |
CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][N][N][=C][N][C][C][C][C][C][C][Ring1][#Branch1][C@H1][Ring1][=C][S][C][Ring1][P][Branch1][C][C][C] | 0 |
CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C | [C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][N][N][=C][N][C][C][C][C][C][C][Ring1][#Branch1][C@H1][Ring1][=C][S][C][Ring1][P][Branch1][C][C][C] | 0 |
CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][N][N][=C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C@H1][Ring2][Ring1][C][C][=Branch1][C][=O][O] | 0 |
CCc1ccccc1-n1c(C)nc2ccccc2c1=O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | 1 |
Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 1 |
Cc1ccccc1-n1c(C)nc2ccccc2c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | 1 |
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | [O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] | 1 |
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O | [O][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | 1 |
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | [O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] | 1 |
CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1 | [C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C][C][C][C][Ring1][Ring1] | 1 |
CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C | [C][C][C@][C][C][N][Branch1][#Branch2][C][C][Branch1][C][O][C][C][Ring1][Ring2][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring2][Ring1][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | 1 |
CCC12CCN(CC3CC3)C(Cc3ccc(O)cc31)C2(C)C | [C][C][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][#C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][P][C][Ring2][Ring1][C][Branch1][C][C][C] | 1 |
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | 1 |
O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1 | [O][=C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1] | 1 |
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch1] | 1 |
CCCCNc1c(C(=O)OCC)cnc2c1cnn2CC | [C][C][C][C][N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=N][C][=C][Ring1][O][C][=N][N][Ring1][Branch1][C][C] | 1 |
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Branch2][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][O][N][N][=C][Branch1][C][C][C] | 1 |
CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC | [C][C][C][C][N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=N][C][=C][Ring1][N][C][=N][N][Ring1][Branch1][C][C] | 1 |
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | [O][=C][Branch1][C][O][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O] | 0 |
C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 | [C][C@@H1][C][N][Branch2][Ring2][Branch2][C][=C][Branch1][C][F][C][Branch1][C][N][=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][Ring1][F][C][C@H1][Branch1][C][C][N][Ring2][Ring1][O] | 0 |
Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 | [C][C][=C][Branch1][C][F][C][Branch1][N][N][C][C][N][C][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][#Branch2][C][C][C][Ring1][Ring1] | 0 |
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1] | 1 |
O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCC[C@H]1CN1CCCC1 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1] | 1 |
CC1(C)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 | [C][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch2] | 1 |
CN(C)CCC(c1ccccc1)c1ccccn1 | [C][N][Branch1][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | 0 |
CN(C)CCOC(C)(c1ccccc1)c1ccccn1 | [C][N][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | 1 |
CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O | [C][N][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O] | 1 |
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1 | [C][N][Branch1][C][C][C][/C][=C][Branch1][N][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | 1 |
CNC/C=C(/c1ccc(Br)cc1)c1cccnc1 | [C][N][C][/C][=C][Branch1][N][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | 1 |
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1 | [C][N][Branch1][C][C][C][/C][=C][Branch1][N][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | 1 |
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | [N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2] | 1 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] | 1 |
C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | [C][S+1][Branch1][N][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O] | 1 |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][C][O] | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C] | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C] | 0 |
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1] | 0 |
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2] | 0 |
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2] | 1 |
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | [C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][=Branch1][O][C] | 1 |
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | [C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C@H1][Ring1][P][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][Ring2][O][C] | 1 |
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccc(Cl)cc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | [C][O][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][N][Ring1][=C][C][C@H1][Ring2][Ring1][C][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][Ring2][Ring2][Branch1][O][C] | 1 |
CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C | [C][C][Branch1][C][C][=C][C][N][C][C][C@@][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][C@H1][Ring1][N][C] | 1 |
CCCCCC(=O)CC[C@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C | [C][C][C][C][C][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C@@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][C][C][C][C][N][Ring1][=C][C] | 1 |
CC1C2Cc3ccc(O)cc3C1(C)CCN2C | [C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][Branch1][C][C][C][C][N][Ring1][=C][C] | 1 |
NC1=NC(=O)C(c2ccccc2)O1 | [N][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N] | 1 |
CCNC1=NC(=O)C(c2ccccc2)O1 | [C][C][N][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N] | 1 |
CN(C)C1=NC(=O)C(c2ccccc2)O1 | [C][N][Branch1][C][C][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N] | 1 |
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O | [C][C][N][=C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S][C][C][C][C][Ring2][Ring1][O][O] | 1 |
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O | [C][C][N][=C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S][C][C][C][C@H1][Ring2][Ring1][O][O] | 1 |
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | [C][C][N][=C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S][C][C][C][C][Ring2][Ring1][O] | 1 |
NCCc1cn2ccccc2n1 | [N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | 0 |
NCCc1cn2ccccc2n1 | [N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | 0 |
NCCc1cn2ccccc2n1 | [N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | 0 |
CNCCCC12CCC(c3ccccc31)c1ccccc12 | [C][N][C][C][C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | 1 |
CNCC12CCC(c3ccccc31)c1ccccc12 | [C][N][C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | 1 |
CNC[C@H](O)CC12CCC(c3ccccc31)c1ccccc12 | [C][N][C][C@H1][Branch1][C][O][C][C][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | 1 |
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | [C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][#C][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][=Branch1][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Branch1][Branch1][C][Ring2][Branch1][=Branch2] | 1 |
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | [C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][S][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][#C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][Ring1][C][=O][C@H1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][=Branch1][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Branch1][=Branch1][C][Ring2][Branch1][#Branch2] | 1 |
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | [C][C][C@][Branch1][C][O][C][C@H1][C][N][Branch2][#Branch1][=Branch2][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][Branch2][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][N][=O][C@H1][Branch1][C][O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][#Branch2][Ring2][Ring1][C][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Ring2][P][C][Ring2][Branch1][Branch1] | 0 |
O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2][C][C][Ring1][S] | 1 |
O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2][C][C][Ring1][S] | 1 |
O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][Cl][=N][Ring1][O][C][C][Ring1][P] | 1 |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1] | 1 |
O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)C(O)c3ccccc3)C(=O)N12 | [O][=C][Branch1][C][O][C][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][S][Ring1][S] | 0 |
NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 | [N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][S][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][S][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | 0 |
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C | [C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][Branch1][C][C][C] | 1 |
CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1 | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.[Cl-].[H+] | [C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][Branch1][C][C][C].[Cl-1].[H+1] | 1 |
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | 1 |
CCCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12 | [C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][N][Ring1][S][Ring1][=Branch1] | 1 |
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][P][Ring1][#Branch1] | 1 |
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N | [N][C][Branch1][C][N][=N][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][N][N][=C][Ring1][Branch2][N] | 1 |
NC(=O)c1cnccn1 | [N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | 1 |
CN(C)c1cnccn1 | [C][N][Branch1][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1] | 1 |
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | [C][C][C][O][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2] | 1 |
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | [C][C@H1][C][O][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2] | 1 |
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | [C][C][C][O][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2] | 1 |
O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | 1 |
O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3cc(Cl)ccc32)CC1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring2][Ring1][Ring2] | 1 |
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21 | [C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S] | 1 |
CN(C)CC1=Cc2ccccc2Sc2ccccc21 | [C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | 1 |