| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol4201 | Sc1ncccn1 | 3 | 3 |
| mol4202 | Sc1ccncn1 | 4 | 6 |
| mol4203 | Cc1cc(C)nc(S)n1 | 3 | 3 |
| mol4204 | Cc1ccnc(S)n1 | 3 | 4 |
| mol4205 | Cc1cc(S)ncn1 | 3 | 5 |
| mol4206 | CNc1ccnc(S)n1 | 3 | 5 |
| mol4207 | COc1ncccn1 | 2 | 2 |
| mol4208 | COc1ccncn1 | 2 | 3 |
| mol4209 | COC(=O)c1ncccn1 | 2 | 2 |
| mol4210 | COC1N=CC=CN1C | 0 | 0 |
| mol4211 | COc1cc(C)ncn1 | 2 | 3 |
| mol4212 | CNc1cc(OC)ncn1 | 2 | 4 |
| mol4213 | COc1cc(SC)ncn1 | 2 | 3 |
| mol4214 | Cc1ccncn1 | 2 | 3 |
| mol4215 | CNc1ccncn1 | 2 | 4 |
| mol4216 | CSc1nccc(C)n1 | 2 | 3 |
| mol4217 | CSc1cc(C)ncn1 | 2 | 3 |
| mol4218 | Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 | 4 | 12 |
| mol4219 | CSc1ncccn1 | 2 | 2 |
| mol4220 | CSc1ccncn1 | 2 | 3 |