
 CHEMBL3114455

 68 73  0  0  0  0  0  0  0  0999 V2000
   11.5933    1.9392    0.5031 C   0  0  0  0  0
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    8.1063   -0.7140    4.4991 H   0  0  0  0  0
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  1 37  1  0  0  0
  1 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3114455

>  <PubChem CID>
59555326

>  <Formula>
C28H32N4O3S

>  <Molecular Weight>
504.649000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN2C(SC(C2=O)CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)C6=CC=CC=C6

>  <Isomeric SMILES>
C1CC1CN2C(SC(C2=O)CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C28H32N4O3S/c33-25(16-24-26(34)32(17-19-10-11-19)27(36-24)20-6-2-1-3-7-20)30-14-12-22(13-15-30)31-18-21-8-4-5-9-23(21)29-28(31)35/h1-9,19,22,24,27H,10-18H2,(H,29,35)

>  <InChI Key>
CKBMBHWCOZKZCQ-UHFFFAOYSA-N

