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Summary Geometry Related PDB entries

JWF

Summary

Name:	5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
Formula:	C23 H23 Cl N8 O
Formal charge:	0
Formula weight:	462.935 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-chlorophenyl)-5-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-6-(1H-1,2,4-triazol-5-yl)pyridazin-3(2H)-one
OpenEye OEToolkits	1.9.2	2-(4-chlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-6-(1H-1,2,4-triazol-5-yl)pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc5ccc(N4N=C(c1ncnn1)C(Nc3ccc(N2CCN(C)CC2)cc3)=CC4=O)cc5
InChI	InChI	1.03	InChI=1S/C23H23ClN8O/c1-30-10-12-31(13-11-30)18-8-4-17(5-9-18)27-20-14-21(33)32(19-6-2-16(24)3-7-19)29-22(20)23-25-15-26-28-23/h2-9,14-15,27H,10-13H2,1H3,(H,25,26,28)
InChIKey	InChI	1.03	QFOJWYRWOUEPJP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(Cl)cc5)cc2
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(Cl)cc5)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)c2ccc(cc2)NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(cc5)Cl
SMILES	OpenEye OEToolkits	1.9.2	CN1CCN(CC1)c2ccc(cc2)NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(cc5)Cl

227344

數據於2024-11-13公開中

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