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Ligand Download |
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| Ligand Name: COCAINE | ||
| HET ID: COC | PubChem: 446220 | |
| DrugBank: DB00907 | ChEMBL: CHEMBL370805 | |
| Canonical SMILES: COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 | ||
| Molecular Formula: C17H21NO4 | Mol. Weight: 303.35294 | Heavy Atoms: 22 |
| Charge: 0 | Is Chiral: True | logP: 1.8056 |
| HBD: 0 | HBA: 5 | TPSA: 55.84 |
| #Bonds: 28 | #Rotatable Bonds: 5 | Shape Complexity: 0.5294118 |
| Stereocomplexity: 0.23529412 | ||