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Summary Geometry Related PDB entries

JCJ

Summary

Name:	3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one
Formula:	C18 H12 Br N5 O
Formal charge:	0
Formula weight:	394.225 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one
OpenEye OEToolkits	2.0.7	3-[2-(3-bromophenyl)pyrazol-3-yl]-1-pyridin-4-yl-pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=CN(N=C1c1ccnn1c1cc(Br)ccc1)c1ccncc1
InChI	InChI	1.03	InChI=1S/C18H12BrN5O/c19-13-2-1-3-15(12-13)24-16(6-10-21-24)18-17(25)7-11-23(22-18)14-4-8-20-9-5-14/h1-12H
InChIKey	InChI	1.03	YVZCBIBNWBUADR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4ccncc4
SMILES	CACTVS	3.385	Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4ccncc4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4ccncc4

223532

건을2024-08-07부터공개중

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