smiles
stringlengths 19
139
| selfies
stringlengths 66
555
| target
int64 0
1
|
|---|---|---|
CN1C(=O)C2(CC(C)(C)C(=O)c3ccc(-c4cncnc4)cc32)N=C1N
|
[C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N]
| 0
|
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCOCC3)c2)CCCCC1
|
[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][#Branch1][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1]
| 0
|
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)ccn2)CC1
|
[C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring1][#Branch2][C][C][Ring1][=N]
| 0
|
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3nc(C)sc32)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
| 0
|
COc1cccc(-c2cccc(C3(C)N=C(N)CCS3)c2)c1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][N][=C][Branch1][C][N][C][C][S][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2]
| 0
|
CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccoc3)c2)N=C1N
|
[C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][N][=C][Ring2][Ring1][#Branch1][N]
| 0
|
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC1
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][Ring1][=C]
| 0
|
O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCC(c2ccccc2)CC1c1ccccc1
|
[O][=C][Branch1][P][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 0
|
Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1
|
[N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S]
| 0
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2CCC2CC2)C(=O)[O-])=N1
|
[C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N]
| 0
|
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