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Summary Geometry Related PDB entries

JEL

Summary

Name:	N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
Formula:	C25 H19 N3 O3
Formal charge:	0
Formula weight:	409.437 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9~{H}-pyrido[3,4-b]indol-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H19N3O3/c1-2-7-21-19(6-1)20-12-25(27-14-22(20)28-21)26-13-16-4-3-5-17(10-16)31-18-8-9-23-24(11-18)30-15-29-23/h1-12,14,28H,13,15H2,(H,26,27)
InChIKey	InChI	1.03	AGUNDEAVRTZOAH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1
SMILES	CACTVS	3.385	C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3cc(ncc3[nH]2)NCc4cccc(c4)Oc5ccc6c(c5)OCO6
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c3cc(ncc3[nH]2)NCc4cccc(c4)Oc5ccc6c(c5)OCO6

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