| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol31121 | CC1=C(O)C(=O)CC1=O | 0 | 0 |
| mol31122 | CC1=C(O)C(=O)CCC1 | 2 | 3 |
| mol31123 | CCC1=C(O)CCC1=O | 2 | 2 |
| mol31124 | C/C(O)=C1\CCCC1=O | 2 | 3 |
| mol31125 | O=C1CCCC/C1=C/O | 2 | 2 |
| mol31126 | OCCCC(F)(F)F | 0 | 0 |
| mol31127 | COC1=C(O)C(=O)NC1 | 2 | 2 |
| mol31128 | CC(O)(O)C(F)(F)F | 2 | 2 |
| mol31129 | COC1=C(O)C(=O)OC1 | 2 | 2 |
| mol31130 | O=C1SCC(O)=C1O | 3 | 4 |
| mol31131 | OC1=CCc2ccccc21 | 0 | 0 |
| mol31132 | CCSC(O)=C(C)C | 2 | 1 |
| mol31133 | CCCCCC(O)OC | 2 | 2 |
| mol31134 | C=C(O)c1ccc(C)cc1 | 0 | 0 |
| mol31135 | C=C(O)Cc1ccccc1 | 0 | 0 |
| mol31136 | C=C(O)c1ccccc1C | 0 | 0 |
| mol31137 | C/C(O)=C\c1ccccc1 | 0 | 0 |
| mol31138 | C/C(O)=C/Br | 0 | 0 |
| mol31139 | CC(C)(O)c1ccccc1 | 2 | 2 |
| mol31140 | CCC1=C(O)C(=O)CC1=O | 0 | 0 |