| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol4021 | NC(=O)c1ccnnc1 | 0 | 0 |
| mol4022 | Cn1ccc(=O)cn1 | 2 | 2 |
| mol4023 | Cn1ncccc1=O | 2 | 2 |
| mol4024 | Cn1ccc(=S)cn1 | 2 | 2 |
| mol4025 | Cn1ncccc1=S | 2 | 2 |
| mol4026 | COc1ccc(OC)nn1 | 2 | 2 |
| mol4027 | Cc1ccnnc1C | 2 | 3 |
| mol4028 | Cc1cnnc(C)c1 | 2 | 3 |
| mol4029 | Cc1ccc(C)nn1 | 2 | 2 |
| mol4030 | Cc1cnncc1C | 2 | 2 |
| mol4031 | CCc1cccnn1 | 2 | 3 |
| mol4032 | CCc1cc(C)nnc1C | 2 | 3 |
| mol4033 | CCc1ccc(C)nn1 | 2 | 3 |
| mol4034 | CCc1ccnnc1C | 2 | 3 |
| mol4035 | CCc1cnnc(C)c1 | 2 | 3 |
| mol4036 | CCN1NC(C)=CC(C)=C1C | 0 | 0 |
| mol4037 | Sc1cccnn1 | 3 | 4 |
| mol4038 | Sc1ccnnc1 | 3 | 5 |
| mol4039 | COc1cccnn1 | 2 | 3 |
| mol4040 | COc1ccnnc1 | 2 | 3 |