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Summary Geometry Related PDB entries

K01

Summary

Name:	N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
Formula:	C18 H22 N2 O2 S2
Formal charge:	0
Formula weight:	362.509 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N,N-diethyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits	1.5.0	N,N-diethyl-2-(thiophen-2-ylcarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1c3c(sc1NC(=O)c2sccc2)CCCC3)N(CC)CC
SMILES_CANONICAL	CACTVS	3.341	CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc13
SMILES	CACTVS	3.341	CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCCC2
SMILES	OpenEye OEToolkits	1.5.0	CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCCC2
InChI	InChI	1.03	InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)
InChIKey	InChI	1.03	NZTHBWHANVWSRX-UHFFFAOYSA-N

222415

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