| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol981 | CN(C)c1ccccc1Br | 2 | 2 |
| mol982 | CN(C)c1ccc(Br)cc1 | 2 | 2 |
| mol983 | COc1ccc(N)cc1Br | 2 | 2 |
| mol984 | Cc1ccc(N)cc1Br | 2 | 2 |
| mol985 | Cc1cc(Br)ccc1N | 2 | 2 |
| mol986 | O=C(O)c1ccccc1Oc1ccccc1 | 2 | 2 |
| mol987 | CCCCOC(=O)c1ccc(N)cc1 | 2 | 2 |
| mol988 | CCCCNc1ccccc1 | 2 | 2 |
| mol989 | CCCCc1ccccc1N | 2 | 2 |
| mol990 | CC(C)(C)c1ccccc1N | 2 | 2 |
| mol991 | CC(C)(C)c1cccc(N)c1 | 2 | 2 |
| mol992 | CC(C)(C)c1ccc(N)cc1 | 2 | 2 |
| mol993 | CN(c1ccccc1)C(C)(C)C | 2 | 2 |
| mol994 | Nc1ccccc1Cl | 2 | 2 |
| mol995 | Nc1cccc(Cl)c1 | 2 | 2 |
| mol996 | Nc1ccc(Cl)cc1 | 2 | 2 |
| mol997 | CN(C)c1cccc(Cl)c1 | 2 | 2 |
| mol998 | CN(C)c1ccc(Cl)cc1 | 2 | 2 |
| mol999 | O=C(O)c1ccc(Oc2ccccc2)cc1 | 2 | 2 |
| mol1000 | CNc1ccc(Cl)cc1 | 2 | 2 |