| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol1041 | CCOc1ccccc1N | 2 | 2 |
| mol1042 | CCOc1cccc(N)c1 | 2 | 2 |
| mol1043 | CCOc1ccc(N)cc1 | 2 | 2 |
| mol1044 | CCOC(=O)c1ccccc1N | 2 | 2 |
| mol1045 | O=C(O)c1c(Br)cccc1[N+](=O)[O-] | 2 | 2 |
| mol1046 | CCNc1ccccc1 | 2 | 2 |
| mol1047 | CCc1ccccc1N | 2 | 2 |
| mol1048 | CCN(C)c1ccccc1 | 2 | 2 |
| mol1049 | Nc1ccccc1F | 2 | 2 |
| mol1050 | Nc1cccc(F)c1 | 2 | 2 |
| mol1051 | Nc1ccc(F)cc1 | 2 | 2 |
| mol1052 | Nc1ccc(C=O)cc1 | 2 | 2 |
| mol1053 | CCCCCCNc1ccccc1 | 2 | 2 |
| mol1054 | CC(C)C(C)(C)Nc1ccccc1 | 2 | 2 |
| mol1055 | Nc1cccc(I)c1 | 2 | 2 |
| mol1056 | Nc1ccc(I)cc1 | 2 | 2 |
| mol1057 | CC(C)CNc1ccccc1 | 2 | 2 |
| mol1058 | CC(C)CN(C)c1ccccc1 | 2 | 2 |
| mol1059 | CC(C)Nc1ccccc1 | 2 | 2 |
| mol1060 | CC(C)c1ccccc1N | 2 | 2 |