| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol16001 | CC(N)=NN(C)C | 2 | 3 |
| mol16002 | O=C1CCCC1=O | 2 | 2 |
| mol16003 | C[C@@H]1C[C@@H]1C(=O)O | 2 | 2 |
| mol16004 | O=C(O)C1CCC1 | 2 | 2 |
| mol16005 | O=C1CCC(=O)C1 | 2 | 2 |
| mol16006 | O=P1(O)CCCC1 | 2 | 2 |
| mol16007 | O=C(O)[C@@H]1C[C@@H]1Cl | 2 | 2 |
| mol16008 | O=C(O)[C@H]1C[C@@H]1Cl | 2 | 2 |
| mol16009 | O=C(O)[C@@H]1C[C@@H]1Br | 2 | 2 |
| mol16010 | O=CC1=CC=CC1 | 0 | 0 |
| mol16011 | O=C1C=CCC=C1 | 0 | 0 |
| mol16012 | O=C1C=CC=CC1 | 2 | 2 |
| mol16013 | CCc1nnn[nH]1 | 2 | 2 |
| mol16014 | Nn1cnnc1S | 2 | 2 |
| mol16015 | CC1(C)[C@@H](N)[C@@H]1N | 3 | 3 |
| mol16016 | NC1CCNCC1 | 3 | 4 |
| mol16017 | CC1CNCCN1 | 3 | 4 |
| mol16018 | CN1CCNCC1 | 3 | 4 |
| mol16019 | CN1CCCN1C | 2 | 2 |
| mol16020 | C[C@]1(N)C[C@]1(C)N | 3 | 3 |