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Summary Geometry Related PDB entries

7WE

Summary

Name:	4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
Formula:	C14 H17 Cl N4 O
Formal charge:	0
Formula weight:	292.764 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
OpenEye OEToolkits	2.0.7	4-chloranyl-5-[[4-[(dimethylamino)methyl]phenyl]amino]-2-methyl-pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1N=CC(Nc2ccc(CN(C)C)cc2)=C(Cl)C1=O
InChI	InChI	1.03	InChI=1S/C14H17ClN4O/c1-18(2)9-10-4-6-11(7-5-10)17-12-8-16-19(3)14(20)13(12)15/h4-8,17H,9H2,1-3H3
InChIKey	InChI	1.03	NERLHNQOXJXDPS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)Cc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
SMILES	CACTVS	3.385	CN(C)Cc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CN(C)C)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CN(C)C)Cl

222415

數據於2024-07-10公開中

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