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SummaryGeometryRelated PDB entries

QO0

Summary
Name:(4S)-6,7-dichloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:C20 H16 Cl2 N2 O3
Formal charge:0
Formula weight:403.259 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-6,7-dichloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6,7-bis(chloranyl)-~{N}-isoquinolin-4-yl-4-methoxy-2,3-dihydrochromene-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc2c(cc1Cl)OCCC2(OC)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C20H16Cl2N2O3/c1-26-20(6-7-27-18-9-16(22)15(21)8-14(18)20)19(25)24-17-11-23-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyInChI1.06GPTYSZBZQAEHFD-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385CO[C@]1(CCOc2cc(Cl)c(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILESCACTVS3.385CO[C]1(CCOc2cc(Cl)c(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.7CO[C@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4
SMILESOpenEye OEToolkits2.0.7COC1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4

227111

數據於2024-11-06公開中

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