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| Ligand Name: (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-2H,4H,5H,5aH,6H,7H,9aH-cyclohexa[g]indazole-8-carbonitrile |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB721 |
PubChem:
118291499
|
Synonym(s):
- chembl4540440
- schembl16988511
- bdbm50506593
- dwj
show 3 synonym(s)
|
| DrugBank: - |
ChEMBL: CHEMBL4540440 |
| Canonical SMILES: c1ccccc1[C@@]23[C@H]([C@H](C)C(=O)C(=C2)C#N)CCc4c3nn(c4)C(=O)c5ccccc5 |
| Standard InChI: InChI=1S/C26H21N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,14,16-17,22H,12-13H2,1H3/t17-,22-,26+/m0/s1 |
| Molecular Formula: C26H21N3O2 |
Mol. Weight: 407.1634 |
logP: 4.08888 |
| HBD: 0 | HBA: 5 |
| #Rotatable Bonds: 2 | TPSA: 75.75 |