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9MT

Summary
Name:3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPROPANENITRILE
Formula:C18 H22 N2 O S
Formal charge:0
Formula weight:314.445 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-[(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanyl]propanenitrile
OpenEye OEToolkits1.9.23-(3-butyl-6-methoxy-2-methyl-quinolin-4-yl)sulfanylpropanenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#CCCSc1c2cc(OC)ccc2nc(c1CCCC)C
InChIInChI1.03InChI=1S/C18H22N2OS/c1-4-5-7-15-13(2)20-17-9-8-14(21-3)12-16(17)18(15)22-11-6-10-19/h8-9,12H,4-7,11H2,1-3H3
InChIKeyInChI1.03UJFIVLIFWNFOIZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N
SMILESCACTVS3.385CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N
SMILES_CANONICALOpenEye OEToolkits1.9.2CCCCc1c(nc2ccc(cc2c1SCCC#N)OC)C
SMILESOpenEye OEToolkits1.9.2CCCCc1c(nc2ccc(cc2c1SCCC#N)OC)C

217705

PDB entries from 2024-03-27

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