labels
float64 0.29
10.2
| seqs
stringlengths 6
382
|
|---|---|
1.982 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
2.465 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][Ring1][P] |
2.55 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] |
1.73 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O] |
1.706 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] |
1.859 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] |
2.169 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.929 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
2.014 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] |
1.851 | [C][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][Branch1][C][C][C] |
1.581 | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.927 | [C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=O] |
1.463 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O] |
3.26 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=O] |
1.74 | [C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O] |
1.798 | [C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O] |
2.095 | [C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
1.832 | [C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] |
1.666 | [C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
2.651 | [C][C][=Branch1][C][=O][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] |
2.966 | [C][C][=Branch1][C][=O][C][Cl] |
2.982 | [C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
1.527 | [C][C][=Branch1][C][=O][C][O] |
1.324 | [C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
1.819 | [C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] |
1.952 | [C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
1.509 | [C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O] |
3.373 | [C][C][=Branch1][C][=O][N][C][Branch1][C][N][=S] |
2.06 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C] |
1.993 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][Ring1][#Branch2] |
2.142 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=N] |
1.799 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
2.228 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
2.485 | [C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] |
2.425 | [C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] |
2.029 | [C][C][=Branch1][C][=O][O][Si][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O] |
3.046 | [C][=C][Branch1][Ring1][C][#N][O][C][Branch1][C][C][=O] |
1.494 | [C][=C][C][=Branch1][C][=C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][=O] |
1.759 | [C][C][=Branch1][C][=O][O][C][Branch1][C][C][=O] |
1.595 | [C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl] |
2.779 | [C][=C][Branch1][C][Cl][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O] |
2.855 | [C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][C][Cl][C][Cl] |
3.655 | [C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O] |
1.47 | [C][=C][O][C][Branch1][C][C][=O] |
2.198 | [C][=C][C][=C][O][C][Branch1][C][C][=O] |
3.848 | [C][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1] |
3.658 | [C][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C] |
1.998 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] |
1.816 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O] |
1.898 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
2.15 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][Branch1][C][I][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][I][C][=C][Ring2][Ring1][C][I] |
1.922 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.598 | [C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2] |
1.325 | [C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1] |
3.491 | [C][C][=Branch1][C][=O][O][C][C][#N] |
1.862 | [C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O] |
2.887 | [C][=C][C][O][C][Branch1][C][C][=O] |
1.631 | [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][C] |
1.622 | [C][=C][C][O][C][=C][C][O][C][Branch1][C][C][=O] |
1.966 | [C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
1.78 | [C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.651 | [C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.842 | [C][C][=Branch1][C][=O][O][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C] |
1.726 | [C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
1.64 | [C][C][=Branch1][C][=O][O][C][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][=O][N][=O] |
1.101 | [C][C][=Branch1][C][=O][O][C][C][O] |
1.329 | [C][C][=Branch1][C][=O][O][C][C][O][C][Branch1][C][C][=O] |
1.016 | [C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][Branch1][C][C][=O] |
1.231 | [C][C][=Branch1][C][=O][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Branch1][C][C][=O] |
1.401 | [C][C][=Branch1][C][=O][O][C][C][S][C][C][O][C][Branch1][C][C][=O] |
1.694 | [C][C][=Branch1][C][=O][O][O] |
1.759 | [C][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
2.506 | [C][C][Branch1][C][Br][Branch1][Ring1][C][Cl][C][Br] |
2.276 | [C][C][Branch1][C][Br][C][Br] |
2.121 | [C][#C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
3.207 | [C][C][Branch1][Ring1][C][#N][N][C][C][O][C][C][Ring1][=Branch1] |
2.617 | [C][C][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1] |
3.61 | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] |
3.443 | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N] |
3.544 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C][#N] |
2.055 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O] |
3.002 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][O] |
3.588 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O] |
1.77 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] |
2.406 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] |
1.707 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
1.874 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][Ring1][=N] |
2.774 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] |
1.489 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1] |
1.416 | [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][O][Ring1][Ring2] |
2.972 | [C][C][Branch1][C][C][Branch1][C][C][N] |
2.559 | [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] |
2.362 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
1.766 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2] |
1.326 | [C][C][Branch1][C][C][Branch1][C][C][O] |
2.283 | [C][C][Branch1][C][C][Branch1][C][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.28 | [C][C][Branch1][C][C][Branch1][C][C][S] |
1.847 | [C][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
2.62 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][#N] |
1.499 | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C] |