| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol7001 | CN(C)c1nc(N)ncc1Br | 2 | 5 |
| mol7002 | CN(C)c1ncc(Br)c(N)n1 | 2 | 5 |
| mol7003 | Nc1ncc(Br)c(O)n1 | 3 | 5 |
| mol7004 | Nc1nc(O)ncc1Br | 3 | 5 |
| mol7005 | Cc1ncc(Br)c(N)n1 | 2 | 4 |
| mol7006 | Cc1ncnc(N)c1Br | 2 | 4 |
| mol7007 | CNc1nc(N)ncc1Br | 2 | 5 |
| mol7008 | CNc1ncc(Br)c(N)n1 | 2 | 5 |
| mol7009 | NC(=O)c1cncnc1N | 2 | 4 |
| mol7010 | Cc1nc(N)ncc1C(N)=O | 2 | 4 |
| mol7011 | Cc1ncc(C(N)=O)c(N)n1 | 2 | 4 |
| mol7012 | Cc1ncc(C(=O)O)c(N)n1 | 3 | 7 |
| mol7013 | Nc1ncc(Cl)cn1 | 2 | 3 |
| mol7014 | Cn1c(Cl)cc(=N)nc1N | 2 | 4 |
| mol7015 | CN(C)c1cc(Cl)nc(N)n1 | 2 | 5 |
| mol7016 | CN(C)c1nc(N)cc(Cl)n1 | 2 | 5 |
| mol7017 | Nc1ncc(Cl)c(O)n1 | 3 | 5 |
| mol7018 | Nc1nc(O)cc(Cl)n1 | 3 | 5 |
| mol7019 | Nc1nc(O)ncc1Cl | 3 | 5 |
| mol7020 | Nc1cc(Cl)nc(O)n1 | 3 | 5 |