Datasets:
HoangHa
/
belka-selfies-train-cls-ft

Dataset card Viewer Files Community
1
molecule_smiles
large_stringlengths
42
139
SELFIES
stringlengths
173
596
BRD4
int64
0
1
HSA
int64
0
1
sEH
int64
0
1
[N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nccs2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy]
[N-1][=N+1][=N][C][C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=N][C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy]
0
0
0
[N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy]
[N-1][=N+1][=N][C][C][C][C@H1][Branch2][Ring2][=N][N][C][=N][C][Branch1][=N][N][C][=N][C][=N][C][=Branch1][C][=O][NH1][Ring1][#Branch1][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy]
0
0
0
[N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc(Cl)c2Cl)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy]
[N-1][=N+1][=N][C][C][C][C@H1][Branch2][Ring2][=C][N][C][=N][C][Branch1][=C][N][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy]
0
0
0
[N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2ncnc3[nH]cnc23)n1)C(=O)N[Dy]
[N-1][=N+1][=N][C][C][C][C@H1][Branch2][Ring2][#C][N][C][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][O][C][=Branch1][C][=O][N][Dy]
0
0
0
[N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ncnc3[nH]ncc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy]
[N-1][=N+1][=N][C][C][C][C@H1][Branch2][Ring2][#C][N][C][=N][C][Branch1][#C][N][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][O][C][=Branch1][C][=O][N][Dy]
0
0
0
[N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1)C(=O)N[Dy]
[N-1][=N+1][=N][C][C][C][C@H1][Branch2][Branch1][Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=N][Ring2][Ring1][P][C][=Branch1][C][=O][N][Dy]
0
0
0
[N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnc(S)s2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy]
[N-1][=N+1][=N][C][C][C][C@H1][Branch2][Ring2][N][N][C][=N][C][Branch1][N][N][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][Dy]
0
0
0
[N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nncs2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy]
[N-1][=N+1][=N][C][C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=N][C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy]
0
0
0
[N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nnn[nH]2)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy]
[N-1][=N+1][=N][C][C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=N][C][Branch1][=Branch2][N][C][=N][N][=N][NH1][Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy]
0
0
0
[N-]=[N+]=NCCC[C@H](Nc1nc(Nc2noc3ccc(F)cc23)nc(Nc2noc3ccc(F)cc23)n1)C(=O)N[Dy]
[N-1][=N+1][=N][C][C][C][C@H1][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][N][C][=Branch1][C][=O][N][Dy]
0
0
0