
 CHEMBL3114474

 90 95  0  0  0  0  0  0  0  0999 V2000
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    7.6839    7.4237   -6.4489 H   0  0  0  0  0
    7.8078    8.3045   -4.9105 H   0  0  0  0  0
   10.2592    7.7243   -4.7548 H   0  0  0  0  0
   12.5344    8.3383   -5.5089 H   0  0  0  0  0
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    9.4686    3.4317    4.2089 H   0  0  0  0  0
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    2.6819    4.3433    5.7157 H   0  0  0  0  0
    5.6664    4.7024    6.2753 H   0  0  0  0  0
    4.8675    3.2010    5.7559 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3114474

>  <PubChem CID>
59555157

>  <Formula>
C34H46N6O3S

>  <Molecular Weight>
618.841000

>  <IUPAC Name>
3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperazin-1-ylphenyl)-1,3-thiazolidin-4-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)CCN1C(SC(C1=O)CC(=O)N2CCC(CC2)N3CC4=CC=CC=C4NC3=O)C5=CC=CC=C5N6CCNCC6

>  <Isomeric SMILES>
CC(C)(C)CCN1C(SC(C1=O)CC(=O)N2CCC(CC2)N3CC4=CC=CC=C4NC3=O)C5=CC=CC=C5N6CCNCC6

>  <InChI Std. ID>
InChI=1S/C34H46N6O3S/c1-34(2,3)14-19-39-31(42)29(44-32(39)26-9-5-7-11-28(26)37-20-15-35-16-21-37)22-30(41)38-17-12-25(13-18-38)40-23-24-8-4-6-10-27(24)36-33(40)43/h4-11,25,29,32,35H,12-23H2,1-3H3,(H,36,43)

>  <InChI Key>
AJSPOSFNOAHUJQ-UHFFFAOYSA-N

