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Summary Geometry Related PDB entries

A1W

Summary

Name:	2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
Formula:	C23 H19 Cl N2 O
Formal charge:	0
Formula weight:	374.863 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
OpenEye OEToolkits	2.0.7	2-chloranyl-1-[(3~{R},4~{R})-3,4,5-triphenyl-3,4-dihydropyrazol-2-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CCl)N1N=C(c2ccccc2)C(C1c1ccccc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C23H19ClN2O/c24-16-20(27)26-23(19-14-8-3-9-15-19)21(17-10-4-1-5-11-17)22(25-26)18-12-6-2-7-13-18/h1-15,21,23H,16H2/t21-,23-/m0/s1
InChIKey	InChI	1.06	KRLGZQHRFNNZBX-GMAHTHKFSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N1N=C([C@@H]([C@@H]1c2ccccc2)c3ccccc3)c4ccccc4
SMILES	CACTVS	3.385	ClCC(=O)N1N=C([CH]([CH]1c2ccccc2)c3ccccc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@@H]2[C@@H](N(N=C2c3ccccc3)C(=O)CCl)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2C(N(N=C2c3ccccc3)C(=O)CCl)c4ccccc4

226707

数据于2024-10-30公开中

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