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Summary Geometry Related PDB entries

MKZ

Summary

Name:	1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
Formula:	C23 H23 Cl N6 O
Formal charge:	0
Formula weight:	434.921 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H23ClN6O/c1-3-21(31)29-6-8-30(9-7-29)23-16-10-18(24)15(11-20(16)25-13-26-23)22-14(2)4-5-19-17(22)12-27-28-19/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28)
InChIKey	InChI	1.03	TWMDOOBUQKHYLW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4cn[nH]5)C)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4cn[nH]5)C)Cl

222624

数据于2024-07-17公开中

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