
 CHEMBL3215984

 45 45  0  0  0  0  0  0  0  0999 V2000
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   -1.0375    1.5834    0.4918 C   0  0  0  0  0
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   -0.2647    0.1642    3.1378 C   0  0  0  0  0
   -1.2874    0.3219    3.6563 N   0  0  0  0  0
    1.5880   -1.4730    2.8429 C   0  0  0  0  0
    0.8172   -2.4204    3.5637 C   0  0  0  0  0
    1.2972   -3.6689    3.8031 N   0  0  0  0  0
    2.5214   -4.0595    3.3716 C   0  0  0  0  0
    3.3342   -3.1645    2.6783 C   0  0  0  0  0
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   -2.3705    0.6063   -1.4150 C   0  0  0  0  0
   -2.6137   -0.3852   -2.0954 O   0  0  0  0  0
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    3.7557    2.3591   -0.5961 H   0  0  0  0  0
    2.8701    0.2345   -2.8485 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3215984

>  <PubChem CID>
90664535

>  <Formula>
C18H20Cl2N4O

>  <Molecular Weight>
379.285000

>  <IUPAC Name>
2-(4-benzoylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)C3=CC=CC=C3.Cl.Cl

>  <Isomeric SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)C3=CC=CC=C3.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C18H18N4O.2ClH/c19-13-17(16-7-4-8-20-14-16)21-9-11-22(12-10-21)18(23)15-5-2-1-3-6-15;;/h1-8,14,17H,9-12H2;2*1H

>  <InChI Key>
BKJWMTWOOIACDT-UHFFFAOYSA-N

