| MOL_ID | 名称 | CAS号 | Ki (nmol∙L−1) | MW | LogP | HBA | HBD | nRB |
| S7868 | SAH | 979-92-0 | 19.93 | 384.41 | −2.30 | 9 | 5 | 7 |
| S2590 | Pioglitazone | 105355-27-9 | 19.93 | 356.44 | 3.09 | 4 | 1 | 7 |
| S1647 | Adenosine | 58-61-7 | 91.11 | 267.24 | −1.57 | 7 | 4 | 2 |
| S9275 | Isoguanosine | 1818-71-9 | 46.37 | 283.24 | −2.09 | 7 | 5 | 2 |
| S9366 | 5'-Adenylic acid | 61-19-8 | 39.16 | 347.22 | −2.48 | 10 | 5 | 4 |