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Summary Geometry Related PDB entries

L8K

Summary

Name:	3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
Formula:	C19 H24 N2 O S2
Formal charge:	0
Formula weight:	360.537 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
OpenEye OEToolkits	2.0.7	3,3-dimethyl-1-[(9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)sulfanyl]butan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)C(=O)CSc1nc2c(CCc3csc(CCC)c23)cn1
InChI	InChI	1.03	InChI=1S/C19H24N2OS2/c1-5-6-14-16-13(10-23-14)8-7-12-9-20-18(21-17(12)16)24-11-15(22)19(2,3)4/h9-10H,5-8,11H2,1-4H3
InChIKey	InChI	1.03	KUBOQSZSJIRZFQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
SMILES	CACTVS	3.385	CCCc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCc1c-2c(cs1)CCc3c2nc(nc3)SCC(=O)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCCc1c-2c(cs1)CCc3c2nc(nc3)SCC(=O)C(C)(C)C

223532

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