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SummaryGeometryRelated PDB entries

82V

Summary
Name:3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one
Formula:C19 H17 N O5 S
Formal charge:0
Formula weight:371.407 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one
OpenEye OEToolkits2.0.63-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-morpholin-4-yl-thieno[3,2-b]pyran-7-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1COCCN1C2=CC(c3c(O2)c(cs3)c5ccc4OCCOc4c5)=O
InChIInChI1.03InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2
InChIKeyInChI1.03BYTKNUOMWLJVNQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CCOCC5
SMILESCACTVS3.385O=C1C=C(Oc2c1scc2c3ccc4OCCOc4c3)N5CCOCC5
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCOCC5)OCCO2
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCOCC5)OCCO2

222415

数据于2024-07-10公开中

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