| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol12501 | CC(CO)CN(C)C | 2 | 2 |
| mol12502 | CC(C)(C)NCCO | 2 | 2 |
| mol12503 | CN(C)C(C)(C)C=O | 2 | 2 |
| mol12504 | CCCC(=N)OCC | 2 | 2 |
| mol12505 | CC[N+](O)(CC)CC | 2 | 2 |
| mol12506 | COCCNC(=S)S | 2 | 2 |
| mol12507 | CCCCNC(O)=S | 2 | 2 |
| mol12508 | CC(C)CNC(O)=S | 2 | 2 |
| mol12509 | CC(=O)NOC(C)=O | 2 | 2 |
| mol12510 | CC(=O)C(C)[N+](=O)[O-] | 2 | 2 |
| mol12511 | CNCCNCCN | 4 | 6 |
| mol12512 | N#CC(=NO)C(N)=O | 2 | 2 |
| mol12513 | CC(CN)C(N)=NO | 3 | 4 |
| mol12514 | CC(=O)C1C(=O)OC(=O)C=C1C | 2 | 2 |
| mol12515 | O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1 | 2 | 2 |
| mol12516 | O=C(O)CCCC1CCCCC1 | 2 | 2 |
| mol12517 | CC1CCCC(C(C)C(=O)O)C1 | 2 | 2 |
| mol12518 | CC(C)c1cccc(C(=O)O)c1 | 2 | 2 |
| mol12519 | CC(=O)c1cc(C)c(C)cc1O | 2 | 2 |
| mol12520 | CCCCOc1ccc(O)cc1 | 2 | 2 |