smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | [C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | 00
|
Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 | [F][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=N] | 00
|
CC1=CC[C@@]23CC1C(C)(C)[C@@H]2CC[C@H]3C | [C][C][=C][C][C@@][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][C@H1][Ring1][#Branch2][C] | 00
|
CC(=O)C1=C(C)[C@@H]2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C@@H1][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][Branch1][C][C][C] | 00
|
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][Branch1][C][Cl][=C][Ring1][P][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | 00
|
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1] | 00
|
Cc1cc(C)nc(Nc2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | 00
|
CC#Cc1cc(C)nc(Nc2ccccc2)n1 | [C][C][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | 00
|
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 | [C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=C] | 00
|
CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2 | [C][C][O][C][=Branch1][C][=O][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][Ring1][=C] | 00
|
CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.O=S(=O)(O)CCS(=O)(=O)O | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O].[C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O].[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O] | 00
|
CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1].[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | 00
|
CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N] | 00
|
CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N] | 00
|
Cc1cccc(Cc2c[nH]cn2)c1C | [C][C][=C][C][=C][C][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][=C][Ring1][N][C] | 00
|
Cc1cccc(C(C)c2c[nH]cn2)c1C | [C][C][=C][C][=C][C][Branch1][N][C][Branch1][C][C][C][=C][NH1][C][=N][Ring1][Branch1][=C][Ring1][=N][C] | 00
|
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O | [C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][C][=Branch1][C][=N][N][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O].[C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][C][=Branch1][C][=N][N][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][=O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O] | 00
|
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O | [C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][C][=Branch1][C][=N][N][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O].[C][N][C@@H1][C@H1][Branch2][Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][P][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][N][C][=Branch1][C][=N][N][O][C@@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][O][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch1][O] | 00
|
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O | [C][C@H1][O][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][N][C][C@@H1][Ring2][Ring1][Ring1][N][C][=Branch1][C][=N][C][=Branch1][C][=O][O] | 00
|
CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN | [C][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch2][Ring1][C][O][C@H1][O][C@H1][Branch1][=Branch1][C@H1][Branch1][C][C][N][C][C][C@H1][Ring1][=Branch2][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][N] | 00
|
CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C | [C][O][C@@H1][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C][C][C@][Branch1][Branch1][C][O][Ring1][Ring1][C@H1][Ring2][Ring1][=Branch1][C@@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C][C][=C][Branch1][C][C][C] | 00
|
CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C | [C][O][C@@H1][C@H1][Branch1][=N][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Cl][C][C][C@][Branch1][Branch1][C][O][Ring1][Ring1][C@H1][Ring1][S][C@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C][C][=C][Branch1][C][C][C] | 11
|
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 | [C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | 00
|
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21 | [C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2][Ring1][P] | 00
|
O=S1(=O)CCCC1 | [O][=S][=Branch1][C][=O][C][C][C][C][Ring1][=Branch1] | 00
|
O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1 | [O][=S][=Branch1][C][=O][C][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Ring1][#Branch2] | 00
|
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | [O][C][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1] | 00
|
CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1] | 00
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | [C][C][C][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][N][C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][=N][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][=Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@H1][Branch1][C][C][O][Ring1][=N][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Branch1][C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][O] | 00
|
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | [C][C][C@H1][Branch1][C][C][C@H1][O][C@][Branch1][#Branch1][C][=C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C][C@@H1][Branch2][#Branch1][#Branch1][C][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][Branch2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][C][C][=C][C][=C][C][O][C@@H1][C@H1][Branch1][C][O][C][Branch1][C][C][=C][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring2][#C][C@][Ring1][=C][Ring1][O][O][O][Ring2][Branch1][Branch2] | 00
|
CC(=O)NC1CCSC1=O | [C][C][=Branch1][C][=O][N][C][C][C][S][C][Ring1][Branch1][=O] | 00
|
O=C(O)CSCC(=O)NC1CCSC1=O | [O][=C][Branch1][C][O][C][S][C][C][=Branch1][C][=O][N][C][C][C][S][C][Ring1][Branch1][=O] | 00
|
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Ring1][P][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][O] | 00
|
COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Ring1][N][O][C][=C][Ring2][Ring1][Ring1] | 00
|
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1 | [C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring2][P][C][=Branch2][Ring2][Branch1][=C][C][=C][C][=Branch2][Ring1][=Branch2][=N+1][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][P] | 00
|
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1 | [C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Branch1][N][C][=Branch2][Ring2][Branch1][=C][C][=C][C][=Branch2][Ring1][=Branch2][=N+1][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring2][=Branch1] | 00
|
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][=C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O] | 00
|
CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 | [C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N] | 00
|
O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O | [O][=C][Branch1][C][O-1][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch2][Ring1][Ring2][/C][=C][/C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][Ring1][O] | 00
|
O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O | [O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C@@H1][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=Branch1][O] | 00
|
O=C(Oc1ccccc1)Oc1ccccc1 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
COc1ccccc1OC(=O)Oc1ccccc1OC | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | 00
|
CC1=CC(C)(C)Nc2ccccc21 | [C][C][=C][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | 00
|
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2] | 00
|
CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring2][Ring1][Ring1] | 00
|
CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1 | [C][C][C][C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C] | 00
|
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | [C][C][N][C@H1][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][Ring1][S] | 00
|
C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O | [C][C@H1][C][C@H1][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O] | 00
|
CC1COc2ccccc2N1 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2] | 00
|
CC1COc2ccccc2N1C(=O)C(Cl)Cl | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl] | 11
|
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 | [C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | 00
|
CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1] | 00
|
Nc1ccccc1C(=O)Oc1ccc2ccccc2c1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 00
|
N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1 | [N][=C][Branch1][C][N][N][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | 00
|
CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | [C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | 00
|
CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | 00
|
CCN1C(=O)NC(c2ccccc2)C1=O | [C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | 00
|
CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O | [C][C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=N][=O] | 00
|
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][N][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][P][O][C][O][Ring1][=Branch2] | 00
|
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | [C][C][O][C][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][N][Ring1][N][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P] | 00
|
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | 00
|
Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][C][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | 00
|
Cc1ccc(=O)n(-c2ccccc2)c1 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N] | 00
|
c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 | [C][=C][N][=C][Branch2][Ring1][O][N][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][N][=C][Ring2][Ring1][=Branch1] | 00
|
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | [O][=C][Branch2][Ring2][#Branch1][O][C@@H1][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@@H1][Ring1][N][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2] | 00
|
CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13 | [C][C][Branch1][C][C][O][C@H1][C][C][=Branch1][C][=O][O][C][C@][Ring1][#Branch1][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][C][=Branch1][C][=O][C@H1][O][C@][Ring1][Ring1][Ring1][=C][C@][Ring2][Ring1][C][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring1][P][Ring2][Ring1][Branch2] | 00
|
CN1CC(=O)NC1=N | [C][N][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=N] | 00
|
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O | [C][=C][C][C][C@@H1][C@][Branch1][C][C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch2][Branch1][C][C][C@@H1][Ring1][#C][C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch1][O] | 00
|
O=c1[nH]cnc2nc[nH]c12 | [O][=C][NH1][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | 00
|
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1 | [O][=C][C][N][Branch2][Ring1][O][N][=C][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][=C][C][=Branch1][C][=O][N-1][Ring2][Ring1][=Branch1] | 00
|
Cn1c(N)nc2c3cccnc3ccc21 | [C][N][C][Branch1][C][N][=N][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][Ring1][=C] | 00
|
CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C | [C][C][O][C][=Branch1][C][=O][C][=C][N][N][=C][Branch1][=C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][C] | 00
|
c1ccc(CCCc2ccccn2)cc1 | [C][=C][C][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | 00
|
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O][=N][Ring1][N][=C][Ring2][Ring1][Ring1][C] | 00
|
S=C1NC=NC2N=CNC12 | [S][=C][N][C][=N][C][N][=C][N][C][Ring1][=Branch2][Ring1][Branch1] | 11
|
CC(=O)N[C@@H]1C(O[C@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1C(C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O | [C][C][=Branch1][C][=O][N][C@@H1][C][Branch2][Ring1][Branch2][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch1][O][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][C][Branch1][C][C][=O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O] | 00
|
S=c1[nH]c2ccccc2[nH]1 | [S][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | 00
|
C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 | [C][=C][C][N][C][=N][C][Branch1][Branch1][N][C][C][=C][=N][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][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][Ring2][Ring1][Branch1][=N][Ring2][Ring1][#C] | 00
|
[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 | [O-1][N+1][=C][C][=C][C][Branch2][Ring1][Branch1][/C][Branch1][C][Cl][=N][/O][C][C@H1][Branch1][C][O][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | 00
|
CN1N=C(C(N)=O)CCC1=O | [C][N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][=Branch2][=O] | 00
|
CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C | [C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C] | 00
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C@@H1][Ring1][S][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][#Branch2][O][C@@H1][C][C][C][C][O][Ring1][=Branch1][C@H1][Branch1][C][C][O][Ring1][#C] | 00
|
O=C(NCN1CCOCC1)c1cnccn1 | [O][=C][Branch1][O][N][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] | 00
|
Cc1cccc(C)c1NC(=O)CN1CCCC1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1] | 00
|
O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 | [O][=C][Branch1][C][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][S][Ring1][#Branch1] | 00
|
O=C(/C=C/c1cccc(F)c1)NC1CC1 | [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Ring1][Ring1] | 00
|
O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1 | [O][=C][C][N+1][Branch1][C][O-1][=C][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] | 00
|
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] | 00
|
CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring2][#Branch2][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][=Branch1][C][C][Ring2][Ring2][Ring2] | 00
|
c1ccc2c(c1)c1cccc3ccc4cccc2c4c31 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][=C] | 11
|
C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C | [C][/C][=C][Branch2][Ring2][O][/C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@H1][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C][C][Branch1][C][C][C] | 00
|
CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | [C][C][C][C@@][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=C][Branch2][Ring2][N][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][Ring2][Ring2][#Branch1] | 00
|
CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21 | [C][C][C][N][C][C][C][C@@H1][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C@H1][Ring1][=Branch2][Ring1][=N] | 00
|
CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 | [C][C][=Branch1][C][=O][S][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C] | 00
|
Cc1cc(C2CC2)nc(Nc2ccccc2)n1 | [C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S] | 00
|
CC1(C)CON(Cc2ccccc2Cl)C1=O | [C][C][Branch1][C][C][C][O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O] | 00
|
O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 | [O][=C][N][C][C][Branch2][Ring1][Ring2][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][O][Ring2][Ring1][C] | 00
|
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 | [O][=C][C][C@@H1][O][C][C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C@H1][Ring1][S][C][C@H1][Ring1][S][Ring1][=N].[O][=C][C][C@@H1][O][C][C][=C][C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C@H1][Ring1][S][C][C@H1][Ring1][S][Ring1][=N] | 00
|