smiles
stringlengths
2
323
selfies
stringlengths
4
1.08k
target
class label
0
1
CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][B][Branch1][C][O][O]
11
O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I
[O][=C][Branch1][=Branch2][N][C][C][Branch1][C][O][C][O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][O][=C][Ring2][Ring1][Branch2][I]
00
Clc1cc(Cl)c(OCC#CI)cc1Cl
[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][O][C][C][#C][I][C][=C][Ring1][N][Cl]
00
N#Cc1cc(NC(=O)C(=O)[O-])c(Cl)c(NC(=O)C(=O)[O-])c1
[N][#C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][Branch1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1]
00
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N]
00
NC(N)=[NH+]C(=O)Cc1c(Cl)cccc1Cl
[N][C][Branch1][C][N][=NH1+1][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
00
[NH3+]C[C@H](O)c1ccc(O)c(O)c1
[NH3+1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
00
[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]
[NH3+1][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1]
00
[NH3+]CCc1ccc(O)c(O)c1
[NH3+1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
00
Nc1ccc(O)c(C(=O)[O-])c1
[N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
00
Nc1ccc(C(=O)[O-])c(O)c1
[N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][#Branch2]
00
NC(N)=[NH+]Cc1cccc([131I])c1
[N][C][Branch1][C][N][=NH1+1][C][C][=C][C][=C][C][Branch1][C][131I][=C][Ring1][#Branch1]
00
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-1][Branch1][C][Cl][Cl]
00
O=C([O-])CCC(=O)OC[C@@H](NC(=O)[C-](Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
[O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C-1][Branch1][C][Cl][Cl][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
00
[NH3+]CC(CC(=O)[O-])c1ccc(Cl)cc1
[NH3+1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
Nc1ccc(C(=O)NCC(=O)[O-])cc1
[N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][=N]
00
[NH3+][C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-]
[NH3+1][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N][C][=Branch1][C][=O][O-1]
00
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]
[NH3+1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
00
NS(=O)(=O)c1ccc(C[NH3+])cc1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2]
00
O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1
[O][=C][Branch1][C][O-1][C][C][C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][=N]
00
Nc1ccc(S(N)(=O)=O)cc1
[N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
00
Oc1ccc(O)cc1
[O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
NC(=O)OCC(O)COc1ccc(Cl)cc1
[N][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
O=P([O-])([O-])C(Sc1ccc(Cl)cc1)P(=O)([O-])[O-]
[O][=P][Branch1][C][O-1][Branch1][C][O-1][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
00
NC(=O)OCC(COC(N)=O)c1ccccc1
[N][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
O=C([O-])c1ccccc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
O=C([O-])CNC(=O)c1ccccc1
[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
O=C([O-])Cc1ccccc1
[O][=C][Branch1][C][O-1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
NC(=O)NC(=O)Cc1ccccc1
[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
O=C([O-])CCCc1ccccc1
[O][=C][Branch1][C][O-1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
NNCCc1ccccc1
[N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
O=C([O-])CN(CCN(CC(=O)[O-])C(COCc1ccccc1)C(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]
[O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][#C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1]
00
O=C(CCCCCCC(=O)Nc1ccccc1)NO
[O][=C][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][O]
11
C[C@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1
[C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
00
C[C@H]([NH3+])[C@H](O)c1cccc(O)c1
[C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
00
C[NH2+][C@@H](C)[C@@H](O)c1ccccc1
[C][NH2+1][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
[C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][=C][Ring2][Ring1][Branch2][I]
00
C[C@H]([NH3+])Cc1ccccc1
[C][C@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
C[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+]
[C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][C][NH3+1]
00
C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]
[C][C@][Branch1][C][NH3+1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1]
00
C[C@]([NH3+])(Cc1ccc(O)cc1)C(=O)[O-]
[C][C@][Branch1][C][NH3+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
00
C[C@@H]([NH3+])[C@@H](O)c1ccccc1
[C][C@@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
C#CC[NH+](C)[C@H](C)Cc1ccccc1
[C][#C][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
C#CC[NH+](C)Cc1ccccc1
[C][#C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
C[NH2+]C[C@H](O)c1ccc(O)c(O)c1
[C][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
00
C[NH2+]C[C@H](O)c1cccc(O)c1
[C][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
00
COc1ccc(OC)c(C(O)C(C)[NH3+])c1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch2][C][Branch1][C][O][C][Branch1][C][C][NH3+1][=C][Ring1][=N]
00
CC([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1
[C][C][Branch1][#Branch2][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
00
CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1
[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2]
00
CC(C)(C)[NH2+]CC(O)c1cc(O)cc(O)c1
[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
00
CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)c1
[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2]
00
C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
[C][NH2+1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2]
00
CC(C)(C)CC(C)(C)c1ccc(O)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
CC(C)([NH3+])Cc1ccc(Cl)cc1
[C][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
C[NH2+]C(C)(C)Cc1ccccc1
[C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CC(C)([NH3+])Cc1ccccc1
[C][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CC(C)/[NH+]=C(N)/[NH+]=C(\N)Nc1ccc(Cl)cc1
[C][C][Branch1][C][C][/NH1+1][=C][Branch1][C][N][/NH1+1][=C][Branch1][C][\N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
00
COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
[C][O][C][C][C][O][C][=C][C][Branch2][Ring2][S][C][C@@H1][Branch2][Ring2][=Branch1][C][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#C][O][C]
00
CC(C)[NH2+]C(C)Cc1ccc([123I])cc1
[C][C][Branch1][C][C][NH2+1][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][123I][C][=C][Ring1][#Branch1]
00
CC(C)[NH2+]CC(O)c1cc(O)cc(O)c1
[C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
00
CC(C)[NH2+]CC(O)c1ccc(O)c(O)c1
[C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
00
CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1
[C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O]
00
CC(C)[NH2+]CC(O)COc1ccc(CC(N)=O)cc1
[C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2]
00
COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1
[C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][C][=C][Ring1][#C]
00
COCCc1ccc(OCC(O)C[NH2+]C(C)C)cc1
[C][O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][C][=C][Ring1][#C]
00
CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1
[C][C][Branch1][C][C][NH2+1][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]
00
C=CCOc1ccccc1OCC(O)C[NH2+]C(C)C
[C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C]
00
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N]
00
CC(C)c1cccc(C(C)C)c1NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]
[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1]
00
CC(C)c1cccc(C(C)C)c1O
[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][O]
00
CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-]
[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
00
CC(C)Cc1ccc(C(C)C(=O)[O-])cc1
[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][Ring1][O]
00
CNNCc1ccc(C(=O)NC(C)C)cc1
[C][N][N][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N]
00
CC([NH3+])Cc1ccc(O)cc1
[C][C][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
00
C[NH2+]C(C)Cc1ccccc1
[C][NH2+1][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CC([NH3+])Cc1ccccc1
[C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
00
CC(=O)N(CC(C)C(=O)[O-])c1c(I)cc(I)c(N)c1I
[C][C][=Branch1][C][=O][N][Branch1][O][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][C][N][=C][Ring1][=Branch2][I]
00
CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1
[C][C][=Branch1][C][=O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
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CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
[C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I]
00
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I
[C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=C][Branch1][C][I][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][=Branch1][I]
00
COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
[C][O][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
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CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I
[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#C][I]
00
CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][I][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring1][S][I]
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CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#C][I]
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CC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][I]
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CC(=O)Nc1ccc(O)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
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CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I
[C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#C][I]
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CC(=O)Oc1ccccc1C(=O)[O-]
[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
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CC(=O)Oc1ccccc1C(=O)O
[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
11
CNC(=O)c1c(C)c(C(=O)[O-])c(I)c(NC(C)=O)c1I
[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#C][I]
00
COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])c(C)c1C
[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][C]
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Cc1cc(C)c(NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])c(C)c1Br
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Br]
00
CC(=O)Oc1c(C)cc(OCC(O)C[NH2+]C(C)C)c(C)c1C
[C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][P][C]
00
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-1][=C][Ring1][P]
00
Cc1cccc(C)c1NC(=O)C(C)[NH3+]
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][NH3+1]
00
Cc1cccc(C)c1NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1]
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Cc1cccc(C)c1OCC(C)[NH3+]
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][C][NH3+1]
00
CC[C@@H](c1cccc(O)c1)[C@@H](C)C[NH+](C)C
[C][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][NH1+1][Branch1][C][C][C]
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CC[N+](C)(C)c1cccc(O)c1
[C][C][N+1][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
00
CC[N+](C)(C)Cc1ccccc1Br
[C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
00

Dataset Card for clintox

Dataset Summary

clintox is a dataset included in MoleculeNet. Qualitative data of drugs approved by the FDA and those that have failed clinical trials for toxicity reasons. This uses the CT_TOX task.

Note, there was one molecule in the training set that could not be converted to SELFIES (*C(=O)[C@H](CCCCNC(=O)OCCOC)NC(=O)OCCOC)

Dataset Structure

Data Fields

Each split contains

  • smiles: the SMILES representation of a molecule
  • selfies: the SELFIES representation of a molecule
  • target: clinical trial toxicity (or absence of toxicity)

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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