9G4

1-{4-[(acetylamino)methyl]phenyl}-4-(4-chlorophenoxy)-6-oxo-1,6-dihydropyridazine-3-carboxamide

Created:	2014-04-29
Last modified:	2015-05-20

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1 entries where 9G4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	12

2D diagram of 9G4

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Chemical Component Summary
Name	1-{4-[(acetylamino)methyl]phenyl}-4-(4-chlorophenoxy)-6-oxo-1,6-dihydropyridazine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	1-[4-(acetamidomethyl)phenyl]-4-(4-chloranylphenoxy)-6-oxidanylidene-pyridazine-3-carboxamide
Formula	C₂₀ H₁₇ Cl N₄ O₄
Molecular Weight	412.826
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccc(OC1=CC(=O)N(N=C1C(=O)N)c2ccc(cc2)CNC(=O)C)cc3
SMILES	CACTVS	3.385	CC(=O)NCc1ccc(cc1)N2N=C(C(N)=O)C(=CC2=O)Oc3ccc(Cl)cc3
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)NCc1ccc(cc1)N2C(=O)C=C(C(=N2)C(=O)N)Oc3ccc(cc3)Cl
Canonical SMILES	CACTVS	3.385	CC(=O)NCc1ccc(cc1)N2N=C(C(N)=O)C(=CC2=O)Oc3ccc(Cl)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(=O)NCc1ccc(cc1)N2C(=O)C=C(C(=N2)C(=O)N)Oc3ccc(cc3)Cl
InChI	InChI	1.03	InChI=1S/C20H17ClN4O4/c1-12(26)23-11-13-2-6-15(7-3-13)25-18(27)10-17(19(24-25)20(22)28)29-16-8-4-14(21)5-9-16/h2-10H,11H2,1H3,(H2,22,28)(H,23,26)
InChIKey	InChI	1.03	SYAJIRKWQQECEF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91757937

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