
 CHEMBL552805

 67 69  0  0  0  0  0  0  0  0999 V2000
   -0.1618    1.1233   -7.2644 C   0  0  0  0  0
   -1.5828    0.5733   -7.5473 C   0  0  0  0  0
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    1.6493    3.1468   -5.7204 C   0  0  0  0  0
    2.0031    3.1141   -4.6215 N   0  0  0  0  0
    2.2813    2.7807   -8.0849 C   0  0  0  0  0
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    4.3928    2.1593   -9.7853 C   0  0  0  0  0
    4.2106    1.4129   -8.6200 C   0  0  0  0  0
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   -7.9433   -6.6260   -0.2182 C   0  0  0  0  0
   -7.9384   -7.0977   -1.5324 C   0  0  0  0  0
   -7.0316   -6.5789   -2.4692 C   0  0  0  0  0
    3.4614   -3.4299    1.0134 Cl  0  0  0  0  0
    0.1509    0.8080   -6.2478 H   0  0  0  0  0
    0.5311    0.6728   -8.0084 H   0  0  0  0  0
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   -3.2831    3.2351   -6.1871 H   0  0  0  0  0
   -2.7486    3.0035   -7.8872 H   0  0  0  0  0
   -1.1223    4.3299   -6.5863 H   0  0  0  0  0
   -0.9288    2.9695   -5.4162 H   0  0  0  0  0
    1.0844    4.3247   -7.3156 H   0  0  0  0  0
    1.8433    4.3101   -9.5500 H   0  0  0  0  0
    5.2250    1.9453  -10.4412 H   0  0  0  0  0
    4.8970    0.6150   -8.3693 H   0  0  0  0  0
    3.0221    1.1527   -6.8542 H   0  0  0  0  0
   -2.3825   -1.2426   -5.3686 H   0  0  0  0  0
   -3.6520   -1.3816   -6.6430 H   0  0  0  0  0
   -4.2524   -0.9812   -3.7307 H   0  0  0  0  0
   -3.1987   -3.1581   -4.1326 H   0  0  0  0  0
   -4.4394   -3.4606   -5.4008 H   0  0  0  0  0
   -6.2568   -3.2684   -3.6481 H   0  0  0  0  0
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   -3.7297   -5.2599   -0.6077 H   0  0  0  0  0
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   -8.6353   -7.8720   -1.8243 H   0  0  0  0  0
   -7.0437   -6.9720   -3.4768 H   0  0  0  0  0
    2.6405   -2.5670    0.3250 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
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  7 10  1  0  0  0
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  8  9  3  0  0  0
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 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL552805

>  <PubChem CID>
45261985

>  <Formula>
C28H32ClN5O

>  <Molecular Weight>
490.048000

>  <IUPAC Name>
2-[4-[2-(3,3-diphenylpropylamino)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)CNCCC(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <Isomeric SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)CNCCC(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C28H31N5O.ClH/c29-20-27(25-12-7-14-30-21-25)32-16-18-33(19-17-32)28(34)22-31-15-13-26(23-8-3-1-4-9-23)24-10-5-2-6-11-24;/h1-12,14,21,26-27,31H,13,15-19,22H2;1H

>  <InChI Key>
HQCDQVIYJCDNFM-UHFFFAOYSA-N

