
 CHEMBL100853

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.0905    3.6666    1.3755 C   0  0  0  0  0
    3.1168    4.5717    0.6762 C   0  0  0  0  0
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    0.7945    1.9698   -1.3597 C   0  0  0  0  0
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    0.8785   -0.5148   -1.7362 N   0  0  0  0  0
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    1.0816    0.4558    0.5488 C   0  0  0  0  0
    1.1823   -1.7184   -2.3619 C   0  0  0  0  0
    1.0916   -2.7934   -1.7706 O   0  0  0  0  0
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    1.9003   -3.0019   -4.4472 C   0  0  0  0  0
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    0.5966   -5.1282   -4.0456 C   0  0  0  0  0
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    2.5696   -2.8235   -5.7505 N   0  0  0  0  0
    4.3027    2.7887    0.7588 H   0  0  0  0  0
    3.7108    3.3528    2.3517 H   0  0  0  0  0
    5.0373    4.1885    1.5561 H   0  0  0  0  0
   -0.0582    4.9485   -0.4810 H   0  0  0  0  0
    0.9234    7.0787   -1.2324 H   0  0  0  0  0
    3.3237    7.5379   -0.7213 H   0  0  0  0  0
    1.7250    2.6256    1.8466 H   0  0  0  0  0
    1.1644    2.8837   -1.8349 H   0  0  0  0  0
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    0.5607    0.9005   -3.2384 H   0  0  0  0  0
    2.2026    0.8471   -2.5759 H   0  0  0  0  0
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    0.4930    0.5351    1.4708 H   0  0  0  0  0
    2.0357   -0.0021    0.8357 H   0  0  0  0  0
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    2.6099   -3.5423   -3.8075 H   0  0  0  0  0
    1.4344   -5.4973   -3.4568 H   0  0  0  0  0
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    1.9200   -2.3908   -6.4044 H   0  0  0  0  0
    2.7566   -3.7514   -6.1332 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3  8  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL100853

>  <PubChem CID>
10316662

>  <Formula>
C21H25N5O

>  <Molecular Weight>
363.465000

>  <IUPAC Name>
2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methylpyridin-3-yl)acetonitrile

>  <XlogP>
0.9

>  <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)N

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

>  <InChI Std. ID>
InChI=1S/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3

>  <InChI Key>
HEHIASJYLABZLO-UHFFFAOYSA-N

