
 CHEMBL3215980

 51 51  0  0  0  0  0  0  0  0999 V2000
    0.7680    1.4248   -0.3101 C   0  0  0  0  0
   -0.6725    1.5191    0.2502 C   0  0  0  0  0
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   -0.7354   -0.9420    0.4560 C   0  0  0  0  0
    0.6548   -1.0266   -0.1802 C   0  0  0  0  0
    1.4696    0.1772    0.1055 N   0  0  0  0  0
    2.2235    0.2515    1.3988 C   0  0  0  0  0
    1.4385    0.8288    2.5024 C   0  0  0  0  0
    0.8468    1.3091    3.3710 N   0  0  0  0  0
    2.9457   -1.0356    1.8116 C   0  0  0  0  0
    2.6461   -1.7103    3.0191 C   0  0  0  0  0
    3.3617   -2.8025    3.3948 N   0  0  0  0  0
    4.3799   -3.2843    2.6383 C   0  0  0  0  0
    4.7051   -2.6665    1.4312 C   0  0  0  0  0
    3.9840   -1.5436    1.0136 C   0  0  0  0  0
   -2.5653    0.2361   -0.7302 C   0  0  0  0  0
   -3.1050   -0.8361   -0.9542 O   0  0  0  0  0
   -3.2367    1.5041   -1.2345 C   0  0  0  0  0
   -4.5539    1.2704   -2.0049 C   0  0  0  0  0
   -5.1887    2.5589   -2.4820 C   0  0  0  0  0
   -6.4778    2.9170   -2.0474 C   0  0  0  0  0
   -7.0750    4.0960   -2.5076 C   0  0  0  0  0
   -6.3936    4.9256   -3.4013 C   0  0  0  0  0
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   -4.5079    3.4026   -3.3775 C   0  0  0  0  0
   -1.3989    0.1562    5.1760 Cl  0  0  0  0  0
    3.5871   -0.7824   -2.9931 Cl  0  0  0  0  0
    0.6916    1.4288   -1.4201 H   0  0  0  0  0
    1.3430    2.3305   -0.0197 H   0  0  0  0  0
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   -0.6693    1.6716    1.3441 H   0  0  0  0  0
   -0.6300   -0.8994    1.5607 H   0  0  0  0  0
   -1.3047   -1.8587    0.2051 H   0  0  0  0  0
    1.1855   -1.9531    0.1171 H   0  0  0  0  0
    0.5072   -1.0910   -1.2834 H   0  0  0  0  0
    3.0289    1.0037    1.2485 H   0  0  0  0  0
    1.8574   -1.3663    3.6736 H   0  0  0  0  0
    4.9414   -4.1455    2.9794 H   0  0  0  0  0
    5.5210   -3.0495    0.8322 H   0  0  0  0  0
    4.2534   -1.0559    0.0872 H   0  0  0  0  0
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   -3.4645    2.1569   -0.3655 H   0  0  0  0  0
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   -4.3483    0.6256   -2.8963 H   0  0  0  0  0
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   -8.0711    4.3649   -2.1783 H   0  0  0  0  0
   -6.8612    5.8350   -3.7624 H   0  0  0  0  0
   -4.5858    5.2248   -4.5277 H   0  0  0  0  0
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   -1.4820    0.2805    3.8070 H   0  0  0  0  0
    3.4113    0.0850   -1.9414 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 29  1  0  0  0
  2  3  1  0  0  0
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  2 31  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  3  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3215980

>  <PubChem CID>
90664531

>  <Formula>
C20H24Cl2N4O

>  <Molecular Weight>
407.339000

>  <IUPAC Name>
2-[4-(3-phenylpropanoyl)piperazin-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)CCC3=CC=CC=C3.Cl.Cl

>  <Isomeric SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)CCC3=CC=CC=C3.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C20H22N4O.2ClH/c21-15-19(18-7-4-10-22-16-18)23-11-13-24(14-12-23)20(25)9-8-17-5-2-1-3-6-17;;/h1-7,10,16,19H,8-9,11-14H2;2*1H

>  <InChI Key>
HYOXMHJAKNPIFB-UHFFFAOYSA-N

