
 CHEMBL1203313

 57 58  0  0  0  0  0  0  0  0999 V2000
    0.2195    2.2012   -1.0840 C   0  0  0  0  0
   -0.4690    1.1227   -0.2361 C   0  0  0  0  0
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   -1.0469   -0.0923   -2.3093 C   0  0  0  0  0
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    0.7382    1.5930   -2.3379 N   0  0  0  0  0
    1.6050    2.4882   -3.1554 C   0  0  0  0  0
    0.8344    3.6512   -3.6500 C   0  0  0  0  0
    0.2296    4.5715   -4.0050 N   0  0  0  0  0
    2.8908    2.8845   -2.4242 C   0  0  0  0  0
    3.5388    4.1146   -2.6785 C   0  0  0  0  0
    4.6758    4.4477   -2.0133 N   0  0  0  0  0
    5.2330    3.6244   -1.0881 C   0  0  0  0  0
    4.6428    2.3906   -0.8119 C   0  0  0  0  0
    3.4792    2.0157   -1.4862 C   0  0  0  0  0
   -2.8320    0.4847   -0.6578 C   0  0  0  0  0
   -3.1448    1.0062    0.4058 O   0  0  0  0  0
   -3.9608   -0.0927   -1.5107 C   0  0  0  0  0
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   -5.3212   -2.0618   -2.0015 C   0  0  0  0  0
   -5.5592   -3.5495   -1.6550 C   0  0  0  0  0
   -6.6888   -4.2063   -2.4838 C   0  0  0  0  0
   -6.8859   -5.6709   -2.1194 C   0  0  0  0  0
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   -7.2490   -8.3900   -1.4771 C   0  0  0  0  0
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   -5.8346   -6.5936   -2.2825 C   0  0  0  0  0
    7.4111   -0.6756   -5.2042 Cl  0  0  0  0  0
   -0.5224    2.9977   -1.3133 H   0  0  0  0  0
    1.0428    2.6524   -0.4893 H   0  0  0  0  0
   -0.8563    1.5865    0.6958 H   0  0  0  0  0
    0.2894    0.3616    0.0588 H   0  0  0  0  0
   -0.2907   -0.8792   -2.0960 H   0  0  0  0  0
   -1.8307   -0.5645   -2.9180 H   0  0  0  0  0
   -0.0183    0.5921   -4.0785 H   0  0  0  0  0
   -1.1421    1.8034   -3.3544 H   0  0  0  0  0
    1.9339    1.9144   -4.0544 H   0  0  0  0  0
    3.1452    4.8117   -3.4091 H   0  0  0  0  0
    6.1340    3.9226   -0.5685 H   0  0  0  0  0
    5.0860    1.7304   -0.0758 H   0  0  0  0  0
    3.0354    1.0553   -1.2652 H   0  0  0  0  0
   -3.7780    0.0629   -2.5901 H   0  0  0  0  0
   -4.8827    0.5019   -1.3195 H   0  0  0  0  0
   -4.4983   -1.5602   -0.1805 H   0  0  0  0  0
   -5.0636   -1.9779   -3.0807 H   0  0  0  0  0
   -6.2582   -1.4907   -1.8126 H   0  0  0  0  0
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   -7.6368   -3.6463   -2.3222 H   0  0  0  0  0
   -8.9545   -5.4500   -1.4955 H   0  0  0  0  0
   -9.2554   -7.8392   -0.9376 H   0  0  0  0  0
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   -4.8749   -6.2694   -2.6610 H   0  0  0  0  0
    7.8135   -1.8139   -5.8638 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  3  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 16 17  2  0  0  0
 18 19  1  0  0  0
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 23 24  2  0  0  0
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 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203313

>  <PubChem CID>
49860841

>  <Formula>
C22H28ClN5O

>  <Molecular Weight>
413.950000

>  <IUPAC Name>
2-[4-[2-(3-phenylpropylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)CNCCCC3=CC=CC=C3.Cl

>  <Isomeric SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)CNCCCC3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C22H27N5O.ClH/c23-16-21(20-9-5-11-24-17-20)26-12-14-27(15-13-26)22(28)18-25-10-4-8-19-6-2-1-3-7-19;/h1-3,5-7,9,11,17,21,25H,4,8,10,12-15,18H2;1H

>  <InChI Key>
BZFFDMXNLQAXAU-UHFFFAOYSA-N

