| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol21101 | CN1C=CNC1 | 2 | 3 |
| mol21102 | CC1NC=CN1 | 2 | 2 |
| mol21103 | CN1C=CNC1F | 0 | 0 |
| mol21104 | CN1C=CNC1[N+](=O)[O-] | 0 | 0 |
| mol21105 | BrC1NC=CN1 | 2 | 2 |
| mol21106 | ClC1NC=CN1 | 0 | 0 |
| mol21107 | C1=CNCN1 | 2 | 2 |
| mol21108 | O=[N+]([O-])C1NC=CN1 | 0 | 0 |
| mol21109 | C1=CNC(c2ccccc2)N1 | 2 | 2 |
| mol21110 | CN1C=CNC1Br | 0 | 0 |
| mol21111 | CSC1NC=CN1 | 2 | 2 |
| mol21112 | COC(=O)N1CCc2c(O)noc2C1 | 2 | 2 |
| mol21113 | Oc1nsc2c1CNCC2 | 3 | 4 |
| mol21114 | COC(=O)N1CCc2snc(O)c2C1 | 2 | 2 |
| mol21115 | Oc1nsc2c1CCNC2 | 3 | 4 |
| mol21116 | COc1noc2c1CCNC2 | 2 | 2 |
| mol21117 | Oc1nsc2c1CCNCC2 | 4 | 4 |
| mol21118 | COC(=O)N1CCc2c(O)nsc2C1 | 2 | 2 |
| mol21119 | COC(=O)N1CCc2snc(O)c2CC1 | 2 | 2 |
| mol21120 | O=C(O)N1CCc2onc(O)c2CC1 | 2 | 3 |