ISDA: 9VJT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ESG

IUPAC Name: Levomethadone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2ccccc2)cc1

InChI: InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2

InChI Key: CZZYITDELCSZES-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H27 N O

Molecular weight: 309.445

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 11

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(6~{R})-6-(dimethylamino)-4,4-diphenyl-heptan-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1
InChIKey	InChI	1.06	USSIQXCVUWKGNF-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c2ccccc2
SMILES	CACTVS	3.385	CCC(=O)C(C[CH](C)N(C)C)(c1ccccc1)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2

Chemical Database Mapping