| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol4061 | Nc1ncncc1NCC(=O)O | 3 | 9 |
| mol4062 | Nc1cncnc1NCC(=O)O | 3 | 10 |
| mol4063 | Nc1cc(Cl)ncn1 | 2 | 4 |
| mol4064 | CNc1nc(N)cc(Cl)n1 | 2 | 5 |
| mol4065 | Cn1c(N)nc(Cl)cc1=N | 2 | 4 |
| mol4066 | CCOC(=O)CNc1nc(Cl)ncc1N | 2 | 5 |
| mol4067 | CCN(CC)CCNc1nc(N)nc(C)c1C | 3 | 7 |
| mol4068 | CCN(CC)CCNc1cc(C)nc(N)n1 | 3 | 9 |
| mol4069 | CCN(CC)CCNc1nc(C)cc(N)n1 | 3 | 9 |
| mol4070 | Cc1cn(C)c(=O)nc1N | 2 | 3 |
| mol4071 | Cn1ccc(=N)nc1N | 2 | 4 |
| mol4072 | Cn1cnc(N)cc1=N | 2 | 4 |
| mol4073 | Cn1cnc(=N)c(N)c1 | 0 | 0 |
| mol4074 | CSc1cc(=N)n(C)c(N)n1 | 0 | 0 |
| mol4075 | CSc1nc(=N)c(N)cn1C | 0 | 0 |
| mol4076 | Cn1cc([N+](=O)[O-])c(N)nc1=O | 0 | 0 |
| mol4077 | Cn1ccc(N)nc1=O | 2 | 3 |
| mol4078 | Cn1cnc(N)cc1=O | 2 | 3 |
| mol4079 | Cn1c(N)ccnc1=O | 2 | 3 |
| mol4080 | Cn1c(N)ccnc1=S | 0 | 0 |