Datasets:
zpn
/

Tasks:
Other
Multilinguality:
monolingual
Size Categories:
n<1K
Language Creators:
machine-generated
Annotations Creators:
machine-generated
ArXiv:
License:
smiles
stringlengths
17
205
selfies
stringlengths
68
668
target
float64
1.39
5.02
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][F][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][Ring1][P]
4.251063
CC(C)CCOc1ccc(N)cc1
[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
5.01728
COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O
[C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][N][C][=Branch1][C][=N][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O]
4.934762
C=CC(=O)Nc1ccccc1
[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.507358
C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
[C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C]
1.386294
C=CC(=O)Nc1ccc(C)cc1
[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
4.478473
C[C@@H](C(N)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
[C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][P][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C]
1.386294
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][C]
2.069391
C=CC(=O)Nc1ccc(F)cc1
[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
3.664074
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
[C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][=C][Ring1][P]
5.01728
CCOc1ccc(NC(C)=O)cc1
[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]
3.329343
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
[C][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
4.296469
C=CCc1ccccc1OCC(O)CNC(C)C
[C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C]
5.01728
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
[C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
2.029463
CC(=O)Nc1ccc(O)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
2.4681
CCC(NC(=O)Nc1cc(Cl)ccc1Cl)(C(F)(F)F)C(F)(F)F
[C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F]
3.174297
C=CC(=O)Nc1ccc(OC)cc1
[C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
3.776432
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
[C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][O][C][O][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][=C]
3.262701
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
[O][=C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][Cl][Cl]
4.251063
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2]
2.564949
Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@](C)(Cc3ccc(F)cc3)C(=O)O)CC2)CC1
[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring2][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C@@][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2]
2.453588
Cc1cc(Cl)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1
[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2]
1.386294
Cc1c(Cl)ccc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)c1Cl
[C][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring2][#C][O][C][C][C][N][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][P][Cl]
2.693275
O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3)CC2)CC1
[O][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1]
1.386294
Cc1cc(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl
[C][C][=C][C][Branch2][Branch1][C][O][C][C][C][N][Branch2][Ring2][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C@@][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][P][Cl]
1.386294
Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(C#N)c1Cl
[C][C][=C][Branch2][Ring2][#C][O][C][C][C][N][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][C][=C][C][Branch1][Ring1][C][#N][=C][Ring2][Ring2][C][Cl]
1.386294
N#Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
[N][#C][C][=C][C][=C][Branch2][Ring2][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][P]
1.386294
Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1
[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2]
1.386294
Cc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
[C][C][=C][Branch2][Branch1][C][O][C][C][C][N][Branch2][Ring2][Branch1][C][C][C][C][N][Branch2][Ring1][Branch2][C@@][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][Ring2][Ring2][C][Cl]
1.386294
Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl
[C][C][=C][C][Branch2][Ring2][#C][O][C][C][C][N][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][S][Cl]
1.583094
O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1
[O][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][N][C][N][C][C][C][Branch1][P][O][C][=C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][Ring1][S][C][C][Ring2][Ring1][#Branch1]
3.367296
Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
[C][C][=C][C][=C][Branch2][Ring2][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][P]
1.386294
Cc1cccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
[C][C][=C][C][=C][C][Branch2][Ring2][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][P]
1.386294
O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)CC1
[O][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][=Branch2][C][N][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1]
1.386294
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC(C)C)c(C)nn2-c2ccccc2)cc1
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
3.951244
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C]
2.576422
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1
[C][C][=C][C][=C][Branch2][Branch1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][C]
2.9877
CCC(CC)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
2.673459
Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
[C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C]
1.94591
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C]
2.197225
CCC(CC)NC(=O)c1cnn(-c2ccccc2Cl)c1NS(=O)(=O)c1ccc(C)cc1
[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
4.043051
CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
3.889982
CCC(C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
2.907993
Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
[C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][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][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C]
1.793425
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NCC(C)(C)C)c(C)nn2-c2ccccc2)cc1
[C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C]
2.944439
CNC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
[C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
4.174387
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC(C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C]
2.079442
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.386294
C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
[C][C@@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.13771
CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
[C][C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.397895
O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
1.386294
CC1CN(S(=O)(=O)c2ccccc2)CCN1Cc1cc(Cl)ccc1OCC(=O)O
[C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O]
2.079442
C[C@H]1CN(Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)CCN1S(=O)(=O)c1ccccc1
[C][C@H1][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.890372
O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
1.386294
O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S]
1.386294
CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1
[C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.609438
O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2)CC1
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
5.01728
CCC(C)(CC)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Br)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1
[C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C]
4.251063
Cc1cn([C@H]2CCCN([C@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O
[C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C][C][N][Branch2][Ring2][#Branch1][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring1][=O]
2.314514
Cc1cn([C@H]2CCCN([C@@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O
[C][C][=C][N][Branch2][Branch1][=Branch1][C@H1][C][C][C][N][Branch2][Ring2][#Branch2][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][=N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring2][=O]
1.386294
Cc1cn([C@H]2CCCN([C@@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O
[C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C][C][N][Branch2][Ring2][#Branch1][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring1][=O]
2.356126
CCCCC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Br)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1
[C][C][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C]
3.440418
Cc1cn([C@H]2CCCN([C@H](C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O
[C][C][=C][N][Branch2][Ring2][=C][C@H1][C][C][C][N][Branch2][Ring2][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][S][=O]
1.479329
CCC(C)(C)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1
[C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C]
4.774829
CCCC(C)(C)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1
[C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C]
3.979308
CCC(CC)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1
[C][C][C][Branch1][Ring1][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P][N][C][C][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring1][#C]
3.619261
Cc1cn([C@H]2CCCN([C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O
[C][C][=C][N][Branch2][Branch1][=Branch1][C@H1][C][C][C][N][Branch2][Ring2][#Branch2][C@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][=N][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Ring2][=O]
3.911623
COCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1
[C][O][C][C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
1.386294
COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1
[C][O][C][C][C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
2.388763
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)C)cc1
[C][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N]
2.397895
CCC(CC)NC(=O)c1cnn(C)c1NS(=O)(=O)c1ccc(C)cc1
[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
3.332205
CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1NS(=O)(=O)c1ccc(C)cc1
[C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
4.10874
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)(C)C)cc1
[C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N]
3.988984
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2CC(F)(F)F)cc1
[C][C][=C][C][=C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=C]
2.944439
CCn1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1
[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
1.871802
CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1
[C][C][C][Branch1][Ring1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
2.772589
C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc1ccccc1
[C][C@@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.044522
C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
[C][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
1.386294
C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1
[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.386294
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1
[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.609438
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1
[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
1.386294
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1Cl
[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
2.639057
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1cccc(Cl)c1
[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
2.564949
C[C@H](Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O
[C][C@H1][Branch2][Ring2][O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][Ring1][P][C][=Branch1][C][=O][O]
1.386294
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
[C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
1.386294
CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1]
1.609438
N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)O)c1
[N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][C]
1.791759
CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1
[C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][#N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
4.521789
N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
[N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Branch1]
1.386294
Nc1ccc(-c2ccccc2Cl)cc1
[N][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N]
4.820523
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
[O][=C][Branch1][C][O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][=C][O]
2.418589
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][=C][Ring2][Ring1][Ring1]
1.656321
C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O
[C][C@@][Branch2][Ring1][Branch2][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][Branch1][#Branch1][C][=Branch1][C][=O][N][O][S][Branch1][C][C][=Branch1][C][=O][=O]
1.386294
CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
[C][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.682131
CC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
[C][C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.60517
CN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
[C][N][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.78419
CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
[C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.912655
CCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
[C][C][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
5.01728
CCCCN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
[C][C][C][C][N][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
5.01728
CC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch2][Branch2][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][N][C][Ring2][Branch1][Ring2][=O][C@@H1][Branch1][C][C][O]
1.386294

Dataset Card for clearance

Dataset Summary

clearance is a dataset included in Chemberta-2 benchmarking.

Dataset Structure

Data Fields

Each split contains

  • smiles: the SMILES representation of a molecule
  • selfies: the SELFIES representation of a molecule
  • target:

Data Splits

The dataset is split into an 80/10/10 train/valid/test split using scaffold split.

Source Data

Initial Data Collection and Normalization

Data was originially generated by the Pande Group at Standford

Licensing Information

This dataset was originally released under an MIT license

Citation Information

@misc{https://doi.org/10.48550/arxiv.1703.00564,
  doi = {10.48550/ARXIV.1703.00564},
  
  url = {https://arxiv.org/abs/1703.00564},
  
  author = {Wu, Zhenqin and Ramsundar, Bharath and Feinberg, Evan N. and Gomes, Joseph and Geniesse, Caleb and Pappu, Aneesh S. and Leswing, Karl and Pande, Vijay},
  
  keywords = {Machine Learning (cs.LG), Chemical Physics (physics.chem-ph), Machine Learning (stat.ML), FOS: Computer and information sciences, FOS: Computer and information sciences, FOS: Physical sciences, FOS: Physical sciences},
  
  title = {MoleculeNet: A Benchmark for Molecular Machine Learning},
  
  publisher = {arXiv},
  
  year = {2017},
  
  copyright = {arXiv.org perpetual, non-exclusive license}
}

Contributions

Thanks to @zanussbaum for adding this dataset.

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