smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
Sc1nnc(S)s1 | [S][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1] | 00
|
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O | [C][=C][C@][Branch1][C][C][C][C@@H1][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][Branch1][C][C][C][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@][Branch1][N][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][Ring1][N][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring2][Ring2][O] | 00
|
C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O | [C][=C][C@][Branch1][C][C][C][C@@H1][Branch1][P][O][C][=Branch1][C][=O][C][S][C][C][N][Branch1][Ring1][C][C][C][C][C@][Branch1][C][C][C][Branch1][C][C][C][C][C@][Branch1][N][C][C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][Ring1][N][C@@H1][Branch1][C][C][C@@H1][Ring2][Ring1][#C][O] | 00
|
C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O | [C][=C][C][Branch1][C][C][C][C][Branch1][Branch2][O][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][Branch1][C][C][C][C][C][Branch1][N][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][Ring1][N][C][Branch1][C][C][C][Ring2][Ring1][Branch2][O] | 00
|
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=C][Branch1][Ring1][C][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][O] | 11
|
CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=C][Branch1][Branch1][C][N][C][=O][C][S][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=Ring1][=N] | 11
|
CC(C)c1ccc2sc3ccccc3c(=O)c2c1 | [C][C][Branch1][C][C][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=C][Ring1][#C] | 00
|
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | 00
|
CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O | [C][C][=Branch1][C][=O][C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | 00
|
CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | 00
|
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 | [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][C][C][N][C][C][Ring1][=Branch1] | 00
|
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch2][Ring1][=Branch2][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1] | 11
|
CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1 | [C][N][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1] | 00
|
Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][N][C][C][=N][C][C][N][Ring1][Branch1] | 00
|
c1ccc(CC2=NCCN2)cc1 | [C][=C][C][=C][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][Ring1][N] | 00
|
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][O][C][C][=N][C][C][N][Ring1][Branch1] | 00
|
CC1COC(=O)O1 | [C][C][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1] | 00
|
CCC1COC(=O)O1 | [C][C][C][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1] | 00
|
O=C1OCCO1 | [O][=C][O][C][C][O][Ring1][Branch1] | 00
|
Nc1nc[nH]n1 | [N][C][N][=C][NH1][N][=Ring1][Branch1] | 00
|
c1nc[nH]n1 | [C][N][=C][NH1][N][=Ring1][Branch1] | 00
|
CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1 | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][N][=C][Branch1][C][Cl][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][=Branch2] | 00
|
C[N+]1([O-])[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 | [C][N+1][Branch1][C][O-1][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2] | 00
|
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 | [C][N+1][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2] | 00
|
CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 | [C][C][C][C][N+1][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2] | 00
|
C=CC1CC2C=CC1C2 | [C][=C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | 00
|
O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl | [O][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl] | 00
|
ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][Ring1][C][Br][C][C][Ring1][#Branch2][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl] | 00
|
CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1 | [C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O] | 00
|
c1ccc(-c2nnn[nH]2)cc1 | [C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O] | 00
|
O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1 | [O][=C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O] | 00
|
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1 | [O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2] | 00
|
CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | [C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N] | 00
|
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | [O][C][C][N][C][C][N][Branch2][Ring2][Ring1][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][O] | 00
|
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | 00
|
CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1 | [C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | 00
|
CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=N][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][S][Ring1][N][C][=C][Ring2][Ring1][#Branch1][O][C][C] | 00
|
O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1cc(=O)nc(C(C)C)[nH]1 | [C][C][=C][C][=Branch1][C][=O][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][Ring1][#Branch2] | 00
|
CCOc1nc(=O)c(F)c[nH]1 | [C][C][O][C][=N][C][=Branch1][C][=O][C][Branch1][C][F][=C][NH1][Ring1][Branch2] | 00
|
Nc1cc(=O)nc(N)[nH]1 | [N][C][=C][C][=Branch1][C][=O][N][=C][Branch1][C][N][NH1][Ring1][Branch2] | 00
|
Nc1c2ccccc2nc2ccccc12 | [N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | 11
|
Nc1ccc2cc3ccc(N)cc3nc2c1 | [N][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N][C][Ring1][O][=C][Ring1][#C] | 11
|
CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1 | [C][C][Branch1][C][O][C][=Branch1][C][=O][O].[C][C][O][C][=C][C][=C][N][=C][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=C][Branch1][C][N][C][Ring1][N][=C][Ring1][S] | 11
|
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] | 11
|
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] | 11
|
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] | 00
|
CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C | [C][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][#Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][N][C][O][C@@H1][Ring2][Branch1][Branch1][C] | 00
|
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | [C][C@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][O][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O] | 11
|
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | [C][C@H1][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][C][O][C@@H1][Ring2][Ring2][N][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O] | 11
|
O=NN1CCCCCCC1 | [O][=N][N][C][C][C][C][C][C][C][Ring1][Branch2] | 00
|
N=C(N)NCCN1CCCCCCC1 | [N][=C][Branch1][C][N][N][C][C][N][C][C][C][C][C][C][C][Ring1][Branch2] | 00
|
C1CCCNCCC1 | [C][C][C][C][N][C][C][C][Ring1][Branch2] | 00
|
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21 | [C][O][C@@][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@@H1][Ring1][=C][Ring2][Ring1][#Branch2] | 00
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[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][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1] | 00
|
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 | [C][O][C@@][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][S][C@@H1][Ring1][=C][Ring2][Ring1][#Branch2] | 00
|
Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | 00
|
CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | 00
|
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | 00
|
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 | [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][C][Ring1][N] | 00
|
C1CCC(C2CCCCC2)CC1 | [C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N] | 00
|
OC1CCC(C2CCCCC2)CC1 | [O][C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N] | 00
|
Nc1cnn(-c2ccccc2)c(=O)c1Cl | [N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl] | 00
|
CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl | [C][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][P][Cl] | 00
|
CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch2][Ring1][#Branch1][N][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][C][C][Ring1][O][=O][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring1][Cl] | 00
|
BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br | [Br][C][C][C][C][Branch1][C][Br][C][Branch1][C][Br][C][C][C][Branch1][C][Br][C][Branch1][C][Br][C][C][C][Ring1][S][Br] | 00
|
C1CCCCCCCCCCC1 | [C][C][C][C][C][C][C][C][C][C][C][C][Ring1][N] | 00
|
OC1CCCCCCCCCCC1 | [O][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][N] | 00
|
CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C | [C][C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | 00
|
Cc1cccc(C)c1NC(=O)C1CCCCN1C | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C] | 00
|
CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C | [C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | 00
|
CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1 | [C][C][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][C] | 00
|
COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | 00
|
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | 00
|
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 | [C][N+1][Branch1][C][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 00
|
C[N+]1([O-])[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 | [C][N+1][Branch1][C][O-1][C@@H1][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 00
|
CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | [C][C][Branch1][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 00
|
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1 | [C][C][Branch1][C][C][C][=C][C][=C][C][C@@H1][C@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@H1][Ring1][#C][C][C][Ring2][Ring1][Ring1] | 00
|
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 | [C][C][Branch1][C][C][C][=C][C][=C][C][C@@H1][C@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][#C][C][C][Ring2][Ring1][Ring1] | 00
|
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12 | [C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=Branch2][Ring1][=C] | 00
|
CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring2][=C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@][Branch1][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Branch1][=Branch2][Ring2][Ring1][O] | 00
|
CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring2][=C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@][Branch1][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Branch1][=Branch2][Ring2][Ring1][O] | 00
|
CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | [C][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring1][#C][Ring2][Ring1][Branch1][C][C@@][Ring2][Ring1][#Branch2][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][S][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O] | 00
|
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1 | [C][C][=N][C][=C][Branch2][Ring1][S][C][N+1][=C][S][C][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][S][C][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2] | 00
|
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 | [C][C][=N][C][=C][Branch1][#C][C][N+1][=C][S][C][Branch1][Ring2][C][C][O][=C][Ring1][Branch2][C][C][Branch1][C][N][=N][Ring1][P] | 00
|
Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1 | [C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N+1][=C][S][C][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][N][C][C][Branch1][C][N][=N][Ring2][Ring1][Branch1] | 00
|
Nc1ccccc1C(=O)OCCc1ccccc1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C | [C][C][C][Branch2][Ring1][O][C][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][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C] | 00
|
O=C(OCCc1ccccc1)c1ccccc1 | [O][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21 | [O][=C][/C][=Branch2][Ring1][=Branch2][=C][\N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][O] | 00
|
O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21 | [O][=C][/C][=Branch2][Ring1][=Branch2][=C][\N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Ring2][Ring1][O] | 00
|
O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21 | [O][=C][/C][=Branch1][#C][=C][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | 00
|
C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | [C][C@H1][Branch2][Ring1][Ring2][N][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] | 00
|
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | [N][C][C][C][C][C@H1][Branch2][Ring1][Ring2][N][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] | 00
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] | 00
|
CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 | [C][S][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#C] | 00
|
CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][O] | 00
|
Nc1nc(N)nc(NC2CC2)n1 | [N][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][O] | 00
|
Subsets and Splits