| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol3601 | CC(=O)N=c1ccccn1C | 2 | 2 |
| mol3602 | CC(=O)N=c1ccn(C)cc1 | 2 | 2 |
| mol3603 | Nc1cccnc1 | 3 | 4 |
| mol3604 | Nc1ccncc1 | 3 | 4 |
| mol3605 | Nc1ccncc1Br | 2 | 3 |
| mol3606 | Nc1ncccc1C(=O)O | 3 | 5 |
| mol3607 | Nc1cccnc1C(=O)O | 3 | 4 |
| mol3608 | Nc1ccc(Cl)cn1 | 2 | 3 |
| mol3609 | CC1=CCN(N)C(C)=C1 | 2 | 3 |
| mol3610 | Cc1cncc(C)c1N | 2 | 3 |
| mol3611 | CCc1cnccc1N | 2 | 3 |
| mol3612 | CC(C)c1cnccc1N | 2 | 3 |
| mol3613 | NCc1ccccn1 | 3 | 3 |
| mol3614 | Cc1ccnc(N)c1 | 2 | 3 |
| mol3615 | NCc1cccnc1 | 3 | 3 |
| mol3616 | Cc1cnccc1N | 2 | 3 |
| mol3617 | Nc1ccc(-c2ccccn2)cc1 | 3 | 4 |
| mol3618 | Nc1ccc(-c2ccncc2)cc1 | 2 | 3 |
| mol3619 | Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1 | 4 | 8 |
| mol3620 | Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1 | 5 | 11 |