A1JSK

Summary

Name:	(43S,Z)-25-chloro-23-methyl-3-oxa-1(7,2)-thieno[3,2-b]pyridina-4(3,1)-piperidina-11(1,3)-imidazolidina-2(1,2)-benzenacyclododecaphan-7-ene-112,114-dione
Formula:	C29 H31 Cl N4 O3 S
Formal charge:	0
Formula weight:	551.099 Da
Component type:	non-polymer
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H31ClN4O3S/c1-19-13-20(30)14-24-23-8-9-31-25-15-22(38-28(23)25)17-34-26(35)18-33(29(34)36)12-5-3-2-4-10-32-11-6-7-21(16-32)37-27(19)24/h2-3,8-9,13-15,21H,4-7,10-12,16-18H2,1H3/b3-2+/t21-/m0/s1
InChIKey	InChI	1.06	HTHDABYQDJRKLZ-ATKOVBFVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Cl)cc2c1O[C@H]3CCC[N@](CC\C=C\CC[N@]4CC(=O)[N@](Cc5sc6c(c5)nccc26)C4=O)C3
SMILES	CACTVS	3.385	Cc1cc(Cl)cc2c1O[CH]3CCC[N](CCC=CCC[N]4CC(=O)[N](Cc5sc6c(c5)nccc26)C4=O)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc-2c1O[C@H]3CCC[N@@](C3)CC/C=C/CCN4CC(=O)N(C4=O)Cc5cc6c(c2ccn6)s5)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc-2c1OC3CCCN(C3)CCC=CCCN4CC(=O)N(C4=O)Cc5cc6c(c2ccn6)s5)Cl