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Summary Geometry Related PDB entries

A1AH9

Summary

Name:	(5P)-5-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole
Formula:	C20 H22 N6
Formal charge:	0
Formula weight:	346.429 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5P)-5-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole
OpenEye OEToolkits	2.0.7	5-(1~{H}-indol-3-yl)-1-(2-piperazin-1-ylethyl)benzotriazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc2c1nnn2CCN1CCNCC1)c1c[NH]c2ccccc21
InChI	InChI	1.06	InChI=1S/C20H22N6/c1-2-4-18-16(3-1)17(14-22-18)15-5-6-20-19(13-15)23-24-26(20)12-11-25-9-7-21-8-10-25/h1-6,13-14,21-22H,7-12H2
InChIKey	InChI	1.06	SYUKRGUWSXQFQM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(CCN1)CCn2nnc3cc(ccc23)c4c[nH]c5ccccc45
SMILES	CACTVS	3.385	C1CN(CCN1)CCn2nnc3cc(ccc23)c4c[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CCN5CCNCC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CCN5CCNCC5

246905

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