
 CHEMBL3216875

 63 64  0  0  0  0  0  0  0  0999 V2000
   -0.2461    1.9969    0.6496 C   0  0  0  0  0
   -1.3958    1.3761    1.4649 C   0  0  0  0  0
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    6.8458    3.0205    2.2289 C   0  0  0  0  0
    7.5700    1.8554    1.9773 C   0  0  0  0  0
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    5.9095    0.5632    3.1917 C   0  0  0  0  0
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   -5.8146    1.5924    3.2728 N   0  0  0  0  0
   -6.4632    2.1410    2.2276 C   0  0  0  0  0
   -6.0572    1.8738    0.9205 C   0  0  0  0  0
   -4.9554    1.0288    0.7034 C   0  0  0  0  0
   -3.3280    3.6231    3.4817 Cl  0  0  0  0  0
    2.8613   -0.2509   -3.5952 Cl  0  0  0  0  0
   -0.6472    2.3339   -0.3325 H   0  0  0  0  0
    0.1584    2.8926    1.1718 H   0  0  0  0  0
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   -0.4617   -1.2285    1.4478 H   0  0  0  0  0
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    1.0075   -1.0020   -0.5201 H   0  0  0  0  0
   -0.1729    0.1089   -1.3025 H   0  0  0  0  0
    1.6480    1.3955   -0.2641 H   0  0  0  0  0
    3.2204   -0.2167    3.5619 H   0  0  0  0  0
    1.9131    0.7796    4.2977 H   0  0  0  0  0
    3.4908    2.7408    4.3909 H   0  0  0  0  0
    2.7220   -0.2754    6.0326 H   0  0  0  0  0
    3.1373   -0.7157    8.3924 H   0  0  0  0  0
    4.8009    0.5955    9.6527 H   0  0  0  0  0
    6.0567    2.4032    8.5332 H   0  0  0  0  0
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    7.2072    3.9683    1.8469 H   0  0  0  0  0
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   -4.6462    0.8174   -0.3122 H   0  0  0  0  0
   -2.4131    2.6367    3.7827 H   0  0  0  0  0
    2.3636    0.9215   -3.0761 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
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  2 38  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
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  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
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 33 62  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3216875

>  <PubChem CID>
90665030

>  <Formula>
C27H29Cl2N3O2

>  <Molecular Weight>
498.448000

>  <IUPAC Name>
[1-[cyano(pyridin-3-yl)methyl]piperidin-4-yl] 3,3-diphenylpropanoate;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1OC(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3)C(C#N)C4=CN=CC=C4.Cl.Cl

>  <Isomeric SMILES>
C1CN(CCC1OC(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3)C(C#N)C4=CN=CC=C4.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C27H27N3O2.2ClH/c28-19-26(23-12-7-15-29-20-23)30-16-13-24(14-17-30)32-27(31)18-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22;;/h1-12,15,20,24-26H,13-14,16-18H2;2*1H

>  <InChI Key>
APBODRXKTJLXFB-UHFFFAOYSA-N

