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Summary Geometry Related PDB entries

BK8

Summary

Name:	4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine
Formula:	C24 H27 N5 O
Formal charge:	0
Formula weight:	401.504 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine
OpenEye OEToolkits	1.9.2	4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1nnc2c1c(cc(c2)CN3CCNCC3)c4ccc5c(c4)ccc(c5)OCC
InChI	InChI	1.03	InChI=1S/C24H27N5O/c1-2-30-20-6-5-17-13-19(4-3-18(17)14-20)21-11-16(15-29-9-7-26-8-10-29)12-22-23(21)24(25)28-27-22/h3-6,11-14,26H,2,7-10,15H2,1H3,(H3,25,27,28)
InChIKey	InChI	1.03	ZBGMTSWSDGHDMV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2cc(ccc2c1)c3cc(CN4CCNCC4)cc5n[nH]c(N)c35
SMILES	CACTVS	3.385	CCOc1ccc2cc(ccc2c1)c3cc(CN4CCNCC4)cc5n[nH]c(N)c35
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCOc1ccc2cc(ccc2c1)c3cc(cc4c3c([nH]n4)N)CN5CCNCC5
SMILES	OpenEye OEToolkits	1.9.2	CCOc1ccc2cc(ccc2c1)c3cc(cc4c3c([nH]n4)N)CN5CCNCC5

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