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Summary Geometry Related PDB entries

JV0

Summary

Name:	4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine
Formula:	C25 H30 N2 S2
Formal charge:	0
Formula weight:	422.649 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({1-(4-ethylphenyl)-2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}methyl)thiomorpholine
OpenEye OEToolkits	1.9.2	4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC)C)CN4CCSCC4)C
InChI	InChI	1.03	InChI=1S/C25H30N2S2/c1-4-20-5-9-23(10-6-20)27-19(2)22(18-26-13-15-29-16-14-26)17-25(27)21-7-11-24(28-3)12-8-21/h5-12,17H,4,13-16,18H2,1-3H3
InChIKey	InChI	1.03	NFXQXSBKNGTIEG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(SC)cc4
SMILES	CACTVS	3.385	CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(SC)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCc1ccc(cc1)n2c(c(cc2c3ccc(cc3)SC)CN4CCSCC4)C
SMILES	OpenEye OEToolkits	1.9.2	CCc1ccc(cc1)n2c(c(cc2c3ccc(cc3)SC)CN4CCSCC4)C

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