labels
float64 -1.23
2.32
| seqs
stringlengths 6
382
|
|---|---|
0.631272 | [C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O] |
0.86878 | [C][C][Branch1][C][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][C][C][Ring1][O] |
1.052917 | [C][C][Branch1][C][C][Branch1][C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
0.506215 | [C][#C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
0.491643 | [C][#C][C][Branch1][C][C][Branch1][C][C][O] |
0.817133 | [C][=C][C][#C][C][Branch1][C][C][Branch1][C][C][O] |
0.703098 | [C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
0.833778 | [C][C][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
0.727549 | [C][C][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
0.381172 | [C][=C][C][=Branch1][C][=C][C][C][C][C][Branch1][C][C][Branch1][C][C][O] |
0.86668 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
0.955511 | [C][C][Branch1][C][C][Branch1][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
0.324978 | [C][C][Branch1][C][C][Branch1][C][S][C][Branch1][C][N][C][=Branch1][C][=O][O] |
0.664233 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C] |
0.370874 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O] |
0.86626 | [C][C][Branch1][C][C][=C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] |
0.555608 | [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C] |
0.396761 | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=O] |
0.450438 | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][O] |
0.42853 | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][O] |
1.103268 | [C][C][Branch1][C][C][=C][C][N][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
0.706557 | [C][C][Branch1][C][C][=C][C][O] |
0.592774 | [C][C][Branch1][C][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
0.474369 | [C][C][Branch1][C][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
0.001 | [C][C][Branch1][C][C][=O] |
1.144541 | [C][C][Branch1][C][C][C][#N] |
0.963174 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2] |
0.500169 | [C][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N] |
0.585562 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
0.853564 | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] |
0.667829 | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][O][C][C][Branch1][C][Br][Branch1][C][Br][Br] |
0.841136 | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl] |
0.863733 | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][O] |
1.017041 | [C][C][=Branch1][C][=O][C][Branch1][C][C][C] |
1.348073 | [C][=C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][=C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][C][C][C][Branch1][C][C][C] |
0.91549 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O] |
0.729479 | [C][C][=C][C][C][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2] |
0.818898 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O] |
1.009781 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][N][O][C][=Branch1][C][=O][N][Branch1][C][C][N][=O][=C][Ring1][=N] |
0.925052 | [C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][#C][C] |
0.372253 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
0.781616 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][#Branch2] |
0.451712 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
0.70705 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2] |
0.468127 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][C][C][=O][C][=C][Ring1][=Branch2] |
0.672944 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2] |
0.773805 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] |
0.719302 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] |
0.555608 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N] |
1.135266 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N] |
0.65959 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
0.72222 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N] |
0.725614 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][Ring1][O][C][Branch1][C][C][C] |
0.58389 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2] |
0.911881 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2] |
0.52532 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch2] |
0.53883 | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] |
0.33146 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C] |
1.0264 | [C][=C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C] |
0.520578 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][C] |
0.490419 | [C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][C][O] |
0.039221 | [C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C] |
0.806922 | [C][=C][O][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C] |
0.4675 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O] |
0.462475 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C] |
0.314081 | [C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C] |
0.356275 | [C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][C][O][C][C][O] |
1.01993 | [C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][=O][C][C][C][N][C][=Branch1][C][=N][N] |
0.535323 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
0.506215 | [C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C] |
0.1441 | [C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C] |
0.171429 | [C][C][Branch1][C][C][C][C][=O] |
0.920681 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O] |
0.439544 | [C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C] |
0.561329 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O] |
0.221542 | [C][C][Branch1][C][C][C][C][C][=O] |
1.376749 | [C][=C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][=C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C] |
0.560187 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C] |
0.867521 | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][N] |
0.521766 | [C][C][Branch1][C][C][C][C][C][C][C][C][O] |
0.849723 | [C][C][Branch1][C][C][C][C][C][C][C][N][Branch1][O][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][Branch1][C][C][C] |
0.178983 | [C][C][Branch1][C][C][C][C][C][O] |
0.604862 | [C][C][Branch1][C][C][C][C][O] |
0.393393 | [C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
-0.11205 | [C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C] |
0.43308 | [C][C][Branch1][C][C][C][C][O][C][Branch1][Ring1][C][O][C][C][Branch1][C][C][C] |
0.069526 | [C][C][Branch1][C][C][C][C][O][C][=O] |
0.860778 | [C][C][Branch1][C][C][C][C][O][N][=O] |
0.712459 | [C][C][Branch1][C][C][C][C][P][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C] |
0.918688 | [C][C][Branch1][C][C][C][N] |
0.993252 | [C][C][Branch1][C][C][C][N][C][C][Branch1][C][C][C] |
0.391366 | [C][C][Branch1][C][C][C][O] |
0.229523 | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
0.370874 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
0.237441 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
0.739554 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
0.694646 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1] |
-0.064005 | [C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
-0.261365 | [C][=C][O][C][C][Branch1][C][C][C] |
0.875885 | [C][C][Branch1][C][C][C][O][N][=O] |