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38M

Summary
Name:3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one
Formula:C29 H35 Cl N4 O2 S
Formal charge:0
Formula weight:539.132 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one
OpenEye OEToolkits1.5.03-(3-chlorophenyl)-2-[(2S)-1-[(6S)-4,8-diazaspiro[5.5]undecan-4-yl]-1-oxo-hexan-2-yl]sulfanyl-quinazolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1cccc(c1)N4C(=O)c5ccccc5N=C4SC(C(=O)N2CCCC3(C2)CNCCC3)CCCC
SMILES_CANONICALCACTVS3.341CCCC[C@H](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C@]5(CCCNC5)C4
SMILESCACTVS3.341CCCC[CH](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[C]5(CCCNC5)C4
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCC[C@@H](C(=O)N1CCC[C@@]2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl
SMILESOpenEye OEToolkits1.5.0CCCCC(C(=O)N1CCCC2(C1)CCCNC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl
InChIInChI1.03InChI=1S/C29H35ClN4O2S/c1-2-3-13-25(27(36)33-17-8-15-29(20-33)14-7-16-31-19-29)37-28-32-24-12-5-4-11-23(24)26(35)34(28)22-10-6-9-21(30)18-22/h4-6,9-12,18,25,31H,2-3,7-8,13-17,19-20H2,1H3/t25-,29-/m0/s1
InChIKeyInChI1.03GMBUMIBZLYNLLU-SVEHJYQDSA-N

222415

數據於2024-07-10公開中

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