LigandBoxID:D02524 | 2D | 3D |
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select 3D conformers: |
SDF file
|
MOL2 file
|
| KEGG_DRUG |
| D02524 |
| MOLECULAR_FORMULA | MOLECULAR_WEIGHT | MOLECULAR_CHARGE | NUM_OF_DONOR |
| C37H68NO13 | 734.945 | 1 | 6 |
| NUM_OF_ACCEPTOR | NUM_OF_CHIRAL_ATOMS | LUMO | HOMO |
| 13 | 18 | -3.9200 | -11.9540 |
| LOGS | AGGREGATOR_PROBABILITY | CARCINOGENICITY_FN | CARCINOGENICITY_FN_AD |
| 0.127077997E+01 | 0.201968578E-03 | - | 6.0741 |