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Summary Geometry Related PDB entries

AXU

Summary

Name:	4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one
Formula:	C21 H17 N5 O2
Formal charge:	0
Formula weight:	371.392 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H17N5O2/c1-11-8-9-15-14(10-11)12(2)19(28-15)18-16-17(21(27)24-23-20(16)22)25-26(18)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23)(H,24,27)
InChIKey	InChI	1.03	PTWNXRVSEAJTJH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5
SMILES	CACTVS	3.385	Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C

222624

数据于2024-07-17公开中

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