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Summary

Name:	(3P)-2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
Formula:	C21 H23 N5 O
Formal charge:	0
Formula weight:	361.44 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3P)-2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
OpenEye OEToolkits	2.0.7	2-[(2~{S})-oxolan-2-yl]-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-6,7,8,9-tetrahydro-5~{H}-cyclohepta[b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCCCc2c1nc(C1CCCO1)c(c1nnn[NH]1)c2c1ccccc1
InChI	InChI	1.06	InChI=1S/C21H23N5O/c1-3-8-14(9-4-1)18-15-10-5-2-6-11-16(15)22-20(17-12-7-13-27-17)19(18)21-23-25-26-24-21/h1,3-4,8-9,17H,2,5-7,10-13H2,(H,23,24,25,26)/t17-/m0/s1
InChIKey	InChI	1.06	SKRDIGRVKJJTFE-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCc2nc([C@@H]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
SMILES	CACTVS	3.385	C1CCc2nc([CH]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)[C@@H]5CCCO5)CCCCC3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)C5CCCO5)CCCCC3

227344

数据于2024-11-13公开中

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