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Summary Geometry Related PDB entries

L8O

Summary

Name:	1-[(4R)-4-(3-methylphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
Formula:	C18 H19 N O
Formal charge:	0
Formula weight:	265.35 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(4R)-4-(3-methylphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
OpenEye OEToolkits	2.0.7	1-[(4~{R})-4-(3-methylphenyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O
InChI	InChI	1.06	InChI=1S/C18H19NO/c1-13-6-5-8-15(10-13)18-12-19(14(2)20)11-16-7-3-4-9-17(16)18/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKey	InChI	1.06	MQSDDXXCNVJVGH-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1C[C@H](c2cccc(C)c2)c3ccccc3C1
SMILES	CACTVS	3.385	CC(=O)N1C[CH](c2cccc(C)c2)c3ccccc3C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)[C@H]2CN(Cc3c2cccc3)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)C2CN(Cc3c2cccc3)C(=O)C

227111

數據於2024-11-06公開中

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