
 CHEMBL320676

 57 59  0  0  0  0  0  0  0  0999 V2000
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    0.6304   -4.5165    3.1037 C   0  0  0  0  0
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    3.3761    1.7788   -0.7761 H   0  0  0  0  0
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    5.1032    2.0022   -1.0689 H   0  0  0  0  0
    1.5720    6.0774   -2.3094 H   0  0  0  0  0
    3.3117    6.6308   -3.9640 H   0  0  0  0  0
    5.4055    5.2706   -4.0059 H   0  0  0  0  0
    2.2191    3.7230    0.5129 H   0  0  0  0  0
    0.6256    3.4086   -2.8110 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
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  6  7  2  0  0  0
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  8 11  1  0  0  0
  8  9  1  0  0  0
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  9 10  3  0  0  0
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M  END

>  <Chemical Name>
CHEMBL320676

>  <PubChem CID>
10318877

>  <Formula>
C24H27N5O

>  <Molecular Weight>
401.514000

>  <IUPAC Name>
2-(2-methylpyridin-3-yl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C24H27N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h1,4-10,12,22-23,27H,11,13-17H2,2H3

>  <InChI Key>
FTNUHMUEBLWYBC-UHFFFAOYSA-N

