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Summary Geometry Related PDB entries

65Y

Summary

Name:	6-Chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid
Formula:	C22 H22 Cl N O2
Formal charge:	0
Formula weight:	367.869 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-2-(propan-2-yl)-4-[3-(propan-2-yl)phenyl]quinoline-3-carboxylic acid
OpenEye OEToolkits	2.0.4	6-chloranyl-2-propan-2-yl-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c3c(c1cccc(C(C)C)c1)c(c(C(C)C)nc3ccc2Cl)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H22ClNO2/c1-12(2)14-6-5-7-15(10-14)19-17-11-16(23)8-9-18(17)24-21(13(3)4)20(19)22(25)26/h5-13H,1-4H3,(H,25,26)
InChIKey	InChI	1.03	XQQNZRIFDBMKDY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cccc(c1)c2c3cc(Cl)ccc3nc(C(C)C)c2C(O)=O
SMILES	CACTVS	3.385	CC(C)c1cccc(c1)c2c3cc(Cl)ccc3nc(C(C)C)c2C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)c1cccc(c1)c2c3cc(ccc3nc(c2C(=O)O)C(C)C)Cl
SMILES	OpenEye OEToolkits	2.0.4	CC(C)c1cccc(c1)c2c3cc(ccc3nc(c2C(=O)O)C(C)C)Cl

222415

數據於2024-07-10公開中

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