labels
float64 0.29
10.2
| seqs
stringlengths 6
382
|
|---|---|
1.88 | [C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O] |
2.384 | [C][C][Branch1][C][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][C][C][Ring1][O] |
2.866 | [C][C][Branch1][C][C][Branch1][C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
1.659 | [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] |
1.635 | [C][#C][C][Branch1][C][C][Branch1][C][C][O] |
2.264 | [C][=C][C][#C][C][Branch1][C][C][Branch1][C][C][O] |
2.02 | [C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
2.302 | [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] |
2.07 | [C][C][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.464 | [C][=C][C][=Branch1][C][=C][C][C][C][C][Branch1][C][C][Branch1][C][C][O] |
2.379 | [C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
2.6 | [C][C][Branch1][C][C][Branch1][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.384 | [C][C][Branch1][C][C][Branch1][C][S][C][Branch1][C][N][C][=Branch1][C][=O][O] |
1.943 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C] |
1.449 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O] |
2.378 | [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] |
1.743 | [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C] |
1.487 | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=O] |
1.569 | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][O] |
1.535 | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][O] |
3.014 | [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] |
2.027 | [C][C][Branch1][C][C][=C][C][O] |
1.809 | [C][C][Branch1][C][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
1.607 | [C][C][Branch1][C][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
1.001 | [C][C][Branch1][C][C][=O] |
3.141 | [C][C][Branch1][C][C][C][#N] |
2.62 | [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] |
1.649 | [C][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N] |
1.796 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
2.348 | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] |
1.95 | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][O][C][C][Branch1][C][Br][Branch1][C][Br][Br] |
2.319 | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][O][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl] |
2.372 | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][O] |
2.765 | [C][C][=Branch1][C][=O][C][Branch1][C][C][C] |
3.85 | [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] |
2.498 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O] |
2.074 | [C][C][=C][C][C][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2] |
2.268 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O] |
2.745 | [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] |
2.522 | [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] |
1.451 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
2.185 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][#Branch2] |
1.571 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
2.028 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2] |
1.597 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][C][C][=O][C][=C][Ring1][=Branch2] |
1.96 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2] |
2.168 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] |
2.053 | [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] |
1.743 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N] |
3.112 | [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] |
1.934 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
2.059 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N] |
2.066 | [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] |
1.793 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2] |
2.489 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2] |
1.691 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch2] |
1.714 | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] |
1.393 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C] |
2.791 | [C][=C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C] |
1.683 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][C] |
1.633 | [C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][C][O] |
1.04 | [C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C] |
2.241 | [C][=C][O][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C] |
1.596 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O] |
1.588 | [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] |
1.369 | [C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][C][C] |
1.428 | [C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][C][O][C][C][O] |
2.773 | [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] |
1.708 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
1.659 | [C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C] |
1.155 | [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] |
1.187 | [C][C][Branch1][C][C][C][C][=O] |
2.511 | [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] |
1.552 | [C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C] |
1.753 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O] |
1.248 | [C][C][Branch1][C][C][C][C][C][=O] |
3.962 | [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] |
1.751 | [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] |
2.381 | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][N] |
1.685 | [C][C][Branch1][C][C][C][C][C][C][C][C][O] |
2.339 | [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] |
1.196 | [C][C][Branch1][C][C][C][C][C][O] |
1.831 | [C][C][Branch1][C][C][C][C][O] |
1.482 | [C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
0.894 | [C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C] |
1.542 | [C][C][Branch1][C][C][C][C][O][C][Branch1][Ring1][C][O][C][C][Branch1][C][C][C] |
1.072 | [C][C][Branch1][C][C][C][C][O][C][=O] |
2.365 | [C][C][Branch1][C][C][C][C][O][N][=O] |
2.039 | [C][C][Branch1][C][C][C][C][P][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C] |
2.506 | [C][C][Branch1][C][C][C][N] |
2.7 | [C][C][Branch1][C][C][C][N][C][C][Branch1][C][C][C] |
1.479 | [C][C][Branch1][C][C][C][O] |
1.258 | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
1.449 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
1.268 | [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] |
2.095 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
2.003 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1] |
0.938 | [C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
0.77 | [C][=C][O][C][C][Branch1][C][C][C] |
2.401 | [C][C][Branch1][C][C][C][O][N][=O] |