smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O | [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O] | 00
|
CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 | [C][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CNC1(c2ccccc2Cl)CCCCC1=O | [C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O] | 00
|
CN[C@@]1(c2ccccc2Cl)CCCCC1=O | [C][N][C@@][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O] | 00
|
CN[C@]1(c2ccccc2Cl)CCCCC1=O | [C][N][C@][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O] | 00
|
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O | [C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring1][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][C][Ring1][O][=C][Ring2][Ring1][Ring1][O] | 00
|
Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12 | [N][C][=C][Branch2][Branch1][=Branch1][/N][=N][/C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][/N][=N][/C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][N][C][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring2][Ring2][=N][Ring1][=Branch1] | 00
|
Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O | [C][C][=C][C][Branch2][Branch1][=Branch2][C][=C][C][=C][Branch2][Ring2][#Branch2][/N][=N][/C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring1][/N][=N][/C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Branch1][C][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][O] | 00
|
O=P1(NCCCl)OCCCN1CCCl | [O][=P][Branch1][Branch1][N][C][C][Cl][O][C][C][C][N][Ring1][#Branch2][C][C][Cl] | 00
|
O=P1(N(CCCl)CCCl)NC(OO)CCO1 | [O][=P][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][N][C][Branch1][Ring1][O][O][C][C][O][Ring1][#C] | 00
|
O=P1(N(CCCl)CCCl)NCCCO1 | [O][=P][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][N][C][C][C][O][Ring1][=N] | 00
|
CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | 00
|
O=c1[nH]sc2ccccc12 | [O][=C][NH1][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | 00
|
O=c1[nH]sc2cc(Cl)ccc12 | [O][=C][NH1][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | 00
|
O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12 | [O][=C][Branch1][C][O-1][C][O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | 00
|
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 | [C][N][Branch1][C][C][C][C][C][O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | 00
|
O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 | [O][=C][Branch1][C][O][C][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | 00
|
CCOC(=O)C1OC1c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
c1ccc(C2CO2)cc1 | [C][=C][C][=C][Branch1][=Branch1][C][C][O][Ring1][Ring1][C][=C][Ring1][=Branch2] | 00
|
CCOC(=O)C1OC1(C)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2] | 00
|
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] | 00
|
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] | 00
|
CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1 | [C][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1] | 00
|
COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1 | [C][O][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1] | 00
|
CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O | [C][C][Branch1][C][C][C][Branch1][C][C][N][=C][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring1][#C][=O] | 00
|
CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 | [C][C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1] | 00
|
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 | [Cl][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O][C][C][O][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | 00
|
CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 | [C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1] | 00
|
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C][Branch1][C][C][=C][Branch2][=Branch1][=Branch1][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring2][Ring1][=Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Branch1][#Branch2] | 00
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 | [C][C][=C][Branch2][Ring2][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][Ring1][Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring2][Ring2][=Branch2] | 11
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 | [C][C][=C][Branch2][Ring2][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][#Branch1] | 00
|
O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Ring1][=C][=N][Ring2][Ring1][C] | 00
|
O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | 00
|
O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring1][O][O] | 00
|
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O | [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][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O] | 00
|
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | [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][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O] | 00
|
O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1 | [O][=C][Branch1][C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | 00
|
Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1 | [O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | 00
|
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | [C][N][C][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2] | 00
|
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O | [C][C][Branch1][C][C][C@@][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring2][=Branch2][=O] | 00
|
C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | [C][/C][=C][\C][=Branch1][C][=O][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C] | 00
|
C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | [C][/C][=C][/C][=Branch1][C][=O][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C] | 11
|
CN1C2=CC(=O)C(=NNC(N)=O)C=C2CC1S(=O)(=O)[O-] | [C][N][C][=C][C][=Branch1][C][=O][C][=Branch1][Branch2][=N][N][C][Branch1][C][N][=O][C][=C][Ring1][N][C][C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CN1CC(O)C2=C/C(=N/NC(N)=O)C(=O)C=C21 | [C][N][C][C][Branch1][C][O][C][=C][/C][=Branch1][Branch2][=N][/N][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][Ring1][N][Ring1][S] | 00
|
C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C@H1][Branch1][C][C][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C] | 00
|
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C | [C][#C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@@][Ring1][#C][Ring2][Ring1][Ring1][C] | 00
|
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 | [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][C][C][C@@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C@@H1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | 00
|
CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 | [C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C@@][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C@@H1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | 00
|
CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 | [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C@H1][Ring1][=Branch1][S][C][Ring1][=N] | 00
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 | [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C@H1][Ring1][=Branch1][S][C][Ring1][=N] | 00
|
COc1c2c(cc3c1OCO3)CCN(C)C2 | [C][O][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][C][N][Branch1][C][C][C][Ring1][=N] | 00
|
CN1CCc2cc3c(cc2C1O)OCO3 | [C][N][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][O][C][O][Ring1][=Branch2] | 00
|
C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1 | [C][=C][Si][Branch1][C][C][O][Si][Branch1][C][C][Branch1][Ring1][C][=C][O][Si][Branch1][C][C][Branch1][Ring1][C][=C][O][Si][Branch1][C][C][Branch1][Ring1][C][=C][O][Ring2][Ring1][C] | 00
|
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 | [C][Si][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Ring1][#C] | 00
|
O=C1NC(=O)c2cccc3cccc1c23 | [O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=N][=C][Ring1][#Branch2][Ring1][=Branch1] | 00
|
O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O | [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O] | 00
|
Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F | [N][C][=N][C][=Branch1][C][=O][N][Branch1][N][C@@H1][C][S][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=C][Ring1][=C][F] | 00
|
Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1 | [N][C][C][=C][N][Branch1][N][C@H1][C][S][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring1][=C] | 00
|
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C | [C][O][C@H1][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][Branch1][O][C][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][N][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring2][Branch1][P][C] | 00
|
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C | [C][O][C@H1][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring2][Branch1][=C][C] | 00
|
Nc1ncnc(Nc2ccccc2)n1 | [N][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | 00
|
Nc1ncnc(Nc2ccc(Cl)cc2)n1 | [N][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C] | 00
|
CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC | [C][C][C][C][=Branch1][C][=O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Branch1][C][=O][C][C][C] | 00
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O] | 00
|
Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch2] | 00
|
O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 | [O][=C][C][=C][Branch1][C][O][C][=C][C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2][=C][Ring1][P][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Ring2][Ring1][=C] | 00
|
CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1 | [C][C][Branch1][C][C][O][C][C@@H1][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][#Branch2][C@@H1][Ring1][=N][O][Ring2][Ring1][C] | 00
|
CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1 | [C][C][Branch1][C][C][O][C][C@@H1][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][#Branch2][C@@H1][Ring1][=N][O][Ring2][Ring1][C] | 00
|
CC12CCC(CC1=O)C2(C)C | [C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C] | 00
|
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | [C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2] | 00
|
CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | [C][C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | 00
|
C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | [C][N+1][Branch1][C][C][C][C][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | 00
|
COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12 | [C][O][C][=N][C][=C][Branch1][C][F][C][=N][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][N][Ring2][Ring1][=Branch1][Ring1][P] | 00
|
CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12 | [C][C][O][C][=N][C][Branch1][C][F][=C][C][=N][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][N][Ring2][Ring1][=Branch1][Ring1][P] | 00
|
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | [C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | 00
|
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | 00
|
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1 | [C][C@@H1][C@@H1][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][C][=C][C][=C][Ring1][=Branch1] | 00
|
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 | [C][C@H1][C@H1][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][C][=C][C][=C][Ring1][=Branch1] | 11
|
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | [C][=C][C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][Ring1][S] | 00
|
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CI | [C][=C][C][N][C][C][C@][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C@@][Ring1][#C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][C][Ring1][S].[C][I] | 00
|
CN1CCCN=C1/C=C/c1cccs1 | [C][N][C][C][C][N][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][S][Ring1][Branch1] | 00
|
Cc1ccsc1/C=C/C1=NCCCN1C | [C][C][C][=C][S][C][=Ring1][Branch1][/C][=C][/C][=N][C][C][C][N][Ring1][=Branch1][C] | 00
|
CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1 | [C][C][O][C][=Branch1][C][=O][N-1][C][=C][N+1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][O] | 00
|
Nc1c[n+](N2CCOCC2)no1 | [N][C][=C][N+1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][O] | 00
|
CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1 | [C][C][Branch2][Ring1][Branch1][C][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][Ring2][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
C1CN2CCC1CC2 | [C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1] | 00
|
CC(=O)OC1CN2CCC1CC2 | [C][C][=Branch1][C][=O][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1] | 00
|
CC1=C(O)C(=O)CO1 | [C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][O][Ring1][#Branch1] | 00
|
CC1=C(O)C(=O)C(C)O1 | [C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][Branch2] | 00
|
CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S] | 00
|
CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | [C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S] | 00
|
COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | 00
|
Clc1ccccc1CN1CCc2sccc2C1 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | 00
|
O=C(CC(=O)c1ccccc1)c1ccccc1 | [O][=C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 | [C][O][C][=C][C][=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][=C][Ring2][Ring1][Branch1] | 00
|
O=C1Nc2ccccc2C1=O | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | 00
|
O=C1Nc2ccc([N+](=O)[O-])cc2C1=O | [O][=C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][N][=O] | 00
|
Subsets and Splits