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Summary Geometry Related PDB entries

A1H4S

Summary

Name:	3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
Formula:	C19 H20 Cl2 N4
Formal charge:	0
Formula weight:	375.295 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1~{H}-pyrrolo[3,2-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H20Cl2N4/c1-12-13(11-25-7-5-22-6-8-25)9-17-19(24-12)15(10-23-17)14-3-2-4-16(20)18(14)21/h2-4,9-10,22-23H,5-8,11H2,1H3
InChIKey	InChI	1.06	SSRQTWWMQTYMFK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc1CN4CCNCC4
SMILES	CACTVS	3.385	Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc1CN4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc2c(n1)c(c[nH]2)c3cccc(c3Cl)Cl)CN4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc2c(n1)c(c[nH]2)c3cccc(c3Cl)Cl)CN4CCNCC4

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