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XBA

Summary
Name:7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
Formula:C19 H23 F N2 O3 S
Formal charge:0
Formula weight:378.461 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
OpenEye OEToolkits2.0.77-(cyclopropylmethoxy)-5-fluoranyl-2-[(4-oxidanylcyclohexyl)sulfanylmethyl]-3~{H}-quinazolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)OCC4CC4)O
InChIInChI1.03InChI=1S/C19H23FN2O3S/c20-15-7-13(25-9-11-1-2-11)8-16-18(15)19(24)22-17(21-16)10-26-14-5-3-12(23)4-6-14/h7-8,11-12,14,23H,1-6,9-10H2,(H,21,22,24)/t12-,14-
InChIKeyInChI1.03NKZDEFKPZSLQRF-MQMHXKEQSA-N
SMILES_CANONICALCACTVS3.385O[C@@H]1CC[C@H](CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2
SMILESCACTVS3.385O[CH]1CC[CH](CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)OCC4CC4
SMILESOpenEye OEToolkits2.0.7c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)OCC4CC4

223532

건을2024-08-07부터공개중

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