| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol4161 | CNc1ccn(C)c(=O)n1 | 2 | 3 |
| mol4162 | CNc1cc(=O)n(C)cn1 | 0 | 0 |
| mol4163 | Cn1cccnc1=O | 2 | 2 |
| mol4164 | Cn1ccc(=O)nc1 | 2 | 2 |
| mol4165 | Cn1cnccc1=O | 2 | 2 |
| mol4166 | Cn1cccnc1=S | 0 | 0 |
| mol4167 | Cn1ccc(=S)nc1 | 0 | 0 |
| mol4168 | Cn1cnccc1=S | 0 | 0 |
| mol4169 | Cc1cc(C)n(C)c(=O)n1 | 2 | 2 |
| mol4170 | Cc1cc(C)n(C)c(=S)n1 | 2 | 2 |
| mol4171 | Oc1ccnc(O)n1 | 5 | 7 |
| mol4172 | Oc1cncnc1O | 4 | 6 |
| mol4173 | Cc1cc(O)nc(O)n1 | 4 | 6 |
| mol4174 | Cc1cc(C)ncn1 | 2 | 2 |
| mol4175 | CN(C)c1ncccn1 | 2 | 3 |
| mol4176 | CN(C)c1ccncn1 | 2 | 4 |
| mol4177 | CN(C)c1ccn(C)c(=N)n1 | 2 | 4 |
| mol4178 | CN(C)c1cc(=O)n(C)cn1 | 0 | 0 |
| mol4179 | CN(C)c1nc(O)cc(O)n1 | 2 | 4 |
| mol4180 | COc1ccc(CN(CCN(C)C)c2ncccn2)cc1 | 3 | 5 |