| Molecule ID | SMILES | Charge States | Microspecies |
|---|---|---|---|
| mol4601 | Nc1ncnc2ccccc12 | 2 | 4 |
| mol4602 | Nc1cccc2ncncc12 | 2 | 4 |
| mol4603 | Nc1ccc2ncncc2c1 | 2 | 4 |
| mol4604 | Nc1ccc2cncnc2c1 | 2 | 4 |
| mol4605 | Nc1cccc2cncnc12 | 2 | 4 |
| mol4606 | CC(C)(C)C1NC=Nc2ccccc21 | 2 | 2 |
| mol4607 | Clc1ncc2ccccc2n1 | 2 | 3 |
| mol4608 | Clc1cccc2ncncc12 | 2 | 3 |
| mol4609 | Clc1ccc2ncncc2c1 | 2 | 3 |
| mol4610 | Clc1ccc2cncnc2c1 | 2 | 3 |
| mol4611 | Clc1cccc2cncnc12 | 2 | 3 |
| mol4612 | Clc1cc(Cl)c2ncncc2c1 | 2 | 3 |
| mol4613 | CCN(CC)CCNc1ncnc2ccccc12 | 0 | 0 |
| mol4614 | C1=Nc2ccccc2CN1 | 2 | 2 |
| mol4615 | OC1NC=Nc2ccccc21 | 2 | 2 |
| mol4616 | CN1Cc2ccccc2N=C1O | 0 | 0 |
| mol4617 | CN1C=Nc2ccccc2C1O | 3 | 3 |
| mol4618 | CN1C(S)=NCc2ccccc21 | 0 | 0 |
| mol4619 | COC1c2ccccc2N=CN1C | 2 | 2 |
| mol4620 | CN1C=NCc2ccccc21 | 2 | 2 |