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OL9

Summary
Name:3-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]propanoic acid
Synonyms:MK-0752
Formula:C21 H21 Cl F2 O4 S
Formal charge:0
Formula weight:442.904 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/t14-,21+
InChIKeyInChI1.06XCGJIFAKUZNNOR-QCKZDCLWSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CC[C@@H]1CC[C@](CC1)(c2cc(F)ccc2F)[S](=O)(=O)c3ccc(Cl)cc3
SMILESCACTVS3.385OC(=O)CC[CH]1CC[C](CC1)(c2cc(F)ccc2F)[S](=O)(=O)c3ccc(Cl)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1S(=O)(=O)C2(CCC(CC2)CCC(=O)O)c3cc(ccc3F)F)Cl
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1S(=O)(=O)C2(CCC(CC2)CCC(=O)O)c3cc(ccc3F)F)Cl

224931

数据于2024-09-11公开中

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