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TOL

Summary
Name:TOLRESTAT
Formula:C16 H14 F3 N O3 S
Formal charge:0
Formula weight:357.347 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine
OpenEye OEToolkits1.5.02-[[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbothioyl-methyl-amino]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CN(C(=S)c2c1ccc(OC)c(c1ccc2)C(F)(F)F)C
SMILES_CANONICALCACTVS3.341COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
SMILESCACTVS3.341COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC
SMILESOpenEye OEToolkits1.5.0CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC
InChIInChI1.03InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyInChI1.03LUBHDINQXIHVLS-UHFFFAOYSA-N

227111

数据于2024-11-06公开中

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