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Summary Geometry Related PDB entries

7WN

Summary

Name:	4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
Formula:	C14 H15 Cl N4 O
Formal charge:	0
Formula weight:	290.748 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
OpenEye OEToolkits	2.0.7	4-chloranyl-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1N=CC(Nc2cc3CNCCc3cc2)=C(Cl)C1=O
InChI	InChI	1.03	InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-9-4-5-16-7-10(9)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3
InChIKey	InChI	1.03	VZQFJJGIJFKMFN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1N=CC(=C(Cl)C1=O)Nc2ccc3CCNCc3c2
SMILES	CACTVS	3.385	CN1N=CC(=C(Cl)C1=O)Nc2ccc3CCNCc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=O)C(=C(C=N1)Nc2ccc3c(c2)CNCC3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)C(=C(C=N1)Nc2ccc3c(c2)CNCC3)Cl

221371

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