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Summary Geometry Related PDB entries

94F

Summary

Name:	1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
Formula:	C22 H19 Cl F4 N4 O
Formal charge:	0
Formula weight:	466.859 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3
InChIKey	InChI	1.03	IIOXYCBQJCNGFW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl

222624

數據於2024-07-17公開中

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