| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol4541 | O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O | 2 | 2 |
| mol4542 | CC1=CC(C)=Nc2ccccc2N1 | 0 | 0 |
| mol4543 | Nc1nc2ccccc2s1 | 2 | 3 |
| mol4544 | COc1cccc2sc(N)nc12 | 2 | 3 |
| mol4545 | COc1ccc2sc(N)nc2c1 | 2 | 3 |
| mol4546 | COc1ccc2nc(N)sc2c1 | 2 | 3 |
| mol4547 | Cc1cccc2sc(N)nc12 | 2 | 3 |
| mol4548 | Cc1ccc2sc(N)nc2c1 | 2 | 3 |
| mol4549 | Cc1ccc2nc(N)sc2c1 | 2 | 3 |
| mol4550 | Cc1cccc2nc(N)sc12 | 2 | 3 |
| mol4551 | Nc1nc2ccccc2o1 | 2 | 3 |
| mol4552 | O=C1C2CN(c3ccccc3)CC1CN(c1ccccc1)C2 | 0 | 0 |
| mol4553 | c1ccc2nnccc2c1 | 2 | 3 |
| mol4554 | Nc1cc2ccccc2nn1 | 2 | 4 |
| mol4555 | Nc1cnnc2ccccc12 | 2 | 4 |
| mol4556 | Nc1cccc2nnccc12 | 2 | 4 |
| mol4557 | Nc1ccc2nnccc2c1 | 2 | 4 |
| mol4558 | Nc1ccc2ccnnc2c1 | 2 | 4 |
| mol4559 | Nc1cccc2ccnnc12 | 2 | 4 |
| mol4560 | Nc1cc2cc(Cl)ccc2nn1 | 2 | 4 |