| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol4121 | CNc1ccnc(Cl)n1 | 2 | 4 |
| mol4122 | CN(C)c1cc(Cl)ncn1 | 2 | 4 |
| mol4123 | CNc1cc(Cl)ncn1 | 2 | 4 |
| mol4124 | Nc1ccnc(N)n1 | 3 | 9 |
| mol4125 | Nc1cnc(N)nc1 | 3 | 7 |
| mol4126 | Nc1cncnc1N | 3 | 6 |
| mol4127 | Nc1cc(N)ncn1 | 2 | 3 |
| mol4128 | Nc1ncnc(N)c1Br | 2 | 3 |
| mol4129 | Nc1cc(Cl)nc(N)n1 | 2 | 5 |
| mol4130 | Nc1cnc(Cl)nc1N | 2 | 5 |
| mol4131 | CCOC(=O)c1nc(Cl)nc(N)c1N | 2 | 5 |
| mol4132 | Cn1c(N)cc(=N)nc1N | 0 | 0 |
| mol4133 | Cn1cnc(N)c(N)c1=O | 2 | 4 |
| mol4134 | Nc1nc(O)c(N)c(O)n1 | 3 | 5 |
| mol4135 | CCOC(=O)c1nc(N(C)C)nc(N)c1N | 0 | 0 |
| mol4136 | CCOC(=O)c1nc(O)nc(N)c1N | 0 | 0 |
| mol4137 | CCOC(=O)c1nc(S)nc(N)c1N | 2 | 5 |
| mol4138 | CCOC(=O)c1nc(OCC)nc(N)c1N | 0 | 0 |
| mol4139 | Nc1nc(N)c(NC=O)c(O)n1 | 0 | 0 |
| mol4140 | Nc1cc(O)nc(N)n1 | 3 | 6 |