
 CHEMBL103231

 65 68  0  0  0  0  0  0  0  0999 V2000
    5.4667   -3.4808    3.7919 C   0  0  0  0  0
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    4.4227   -3.2365    4.0074 H   0  0  0  0  0
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    2.9521   -0.4487    2.2721 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 37  1  0  0  0
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  1 39  1  0  0  0
  2  3  2  0  0  0
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  3  8  1  0  0  0
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  4 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL103231

>  <PubChem CID>
14960366

>  <Formula>
C27H29N5O3S

>  <Molecular Weight>
503.621000

>  <IUPAC Name>
N-[3-[4-[cyano-(2-methylpyridin-3-yl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H29N5O3S/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-36(34,35)23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3

>  <InChI Key>
GVPZXRPVKOVWNW-UHFFFAOYSA-N

