LigandBoxID:D02186 | 2D | 3D |
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select 3D conformers: |
SDF file
|
MOL2 file
|
| KEGG_DRUG |
| D02186 |
| MOLECULAR_FORMULA | MOLECULAR_WEIGHT | MOLECULAR_CHARGE | NUM_OF_DONOR |
| C35H62NO12 | 688.876 | 1 | 4 |
| NUM_OF_ACCEPTOR | NUM_OF_CHIRAL_ATOMS | LUMO | HOMO |
| 12 | 18 | -4.1150 | -11.8000 |
| LOGS | AGGREGATOR_PROBABILITY | CARCINOGENICITY_FN | CARCINOGENICITY_FN_AD |
| 0.670199990E+00 | 0.477167225E-03 | + | 5.3937 |