| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol6401 | COc1ccnc(Cl)c1 | 2 | 2 |
| mol6402 | COc1cccc(Cl)n1 | 2 | 2 |
| mol6403 | COc1ccc(Cl)cn1 | 2 | 2 |
| mol6404 | CNc1ccc(Cl)cn1 | 2 | 3 |
| mol6405 | Cn1cc(C#N)ccc1=N | 2 | 2 |
| mol6406 | Nc1cccnc1N | 3 | 5 |
| mol6407 | Nc1ccc(Cl)nc1N | 3 | 7 |
| mol6408 | Nc1cnc(Cl)cc1N | 3 | 7 |
| mol6409 | Nc1ccnc(O)c1N | 4 | 8 |
| mol6410 | COc1nccc(N)c1N | 3 | 6 |
| mol6411 | Brc1cncc(Br)c1 | 2 | 2 |
| mol6412 | O=c1[nH]cc(Br)cc1Br | 0 | 0 |
| mol6413 | COc1ncc(Br)cc1Br | 2 | 2 |
| mol6414 | CC(C)(C)c1cccc(C(C)(C)C)n1 | 2 | 2 |
| mol6415 | CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1 | 2 | 3 |
| mol6416 | O=C(O)c1cccnc1C(=O)O | 3 | 5 |
| mol6417 | O=C(O)c1ccnc(C(=O)O)c1 | 3 | 6 |
| mol6418 | O=C(O)c1cccc(C(=O)O)n1 | 3 | 5 |
| mol6419 | O=C(O)c1ccncc1C(=O)O | 4 | 6 |
| mol6420 | O=C(O)c1cncc(C(=O)O)c1 | 4 | 6 |