
 CHEMBL335044

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.9930    1.2863   -4.9776 C   0  0  0  0  0
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    3.6103    3.1177   -2.0172 C   0  0  0  0  0
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    5.7694    3.2456   -0.9119 N   0  0  0  0  0
    5.1229    3.4030    0.2622 C   0  0  0  0  0
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    2.2898    0.2777   -5.2977 H   0  0  0  0  0
    2.4238    1.9588   -5.7298 H   0  0  0  0  0
    0.1525    0.9152   -6.0002 H   0  0  0  0  0
    0.0924    2.3836   -5.0522 H   0  0  0  0  0
    0.1058    1.8343   -2.2443 H   0  0  0  0  0
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    2.3314    0.8091   -1.6549 H   0  0  0  0  0
    2.1288   -0.3683   -2.9058 H   0  0  0  0  0
    3.5203    3.3081   -4.1031 H   0  0  0  0  0
    5.5693    2.9586   -2.9357 H   0  0  0  0  0
    5.7619    3.5117    1.1338 H   0  0  0  0  0
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   -4.9833   -0.3459   -4.4828 H   0  0  0  0  0
  1  6  1  0  0  0
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  1 33  1  0  0  0
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  2 35  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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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL335044

>  <PubChem CID>
10476687

>  <Formula>
C26H26N4O

>  <Molecular Weight>
410.521000

>  <IUPAC Name>
2-[4-(2,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)C(CC3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)C(CC3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H26N4O/c27-19-25(23-12-7-13-28-20-23)29-14-16-30(17-15-29)26(31)24(22-10-5-2-6-11-22)18-21-8-3-1-4-9-21/h1-13,20,24-25H,14-18H2

>  <InChI Key>
JOGXXWAQGKTITB-UHFFFAOYSA-N

