
 CHEMBL336816

 62 65  0  0  0  0  0  0  0  0999 V2000
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    2.5763    1.0723    2.7963 N   0  0  0  0  0
    3.9253    0.7940    2.6433 C   0  0  0  0  0
    4.4477    0.7164    1.5324 O   0  0  0  0  0
    4.6841    0.6063    3.9728 C   0  0  0  0  0
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    7.7150   -2.4752    3.5792 C   0  0  0  0  0
    6.4096   -2.8076    3.9316 C   0  0  0  0  0
    5.4457   -1.8067    4.0659 C   0  0  0  0  0
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    5.7152    3.1981    6.5935 C   0  0  0  0  0
    6.0138    4.3101    5.8105 C   0  0  0  0  0
    5.8910    4.2366    4.4251 C   0  0  0  0  0
    5.4633    3.0526    3.8196 C   0  0  0  0  0
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    3.2992   -1.3039   -4.4673 C   0  0  0  0  0
    2.5266   -0.5883   -5.3810 C   0  0  0  0  0
    3.0250    0.0450   -6.4678 N   0  0  0  0  0
    4.3536   -0.0587   -6.6775 C   0  0  0  0  0
    5.2084   -0.7676   -5.8514 C   0  0  0  0  0
    4.6724   -1.3982   -4.7319 C   0  0  0  0  0
   -0.9316   -0.9128   -1.3785 H   0  0  0  0  0
   -0.4892   -1.7119    0.1090 H   0  0  0  0  0
    0.4304   -2.8217   -1.8961 H   0  0  0  0  0
    1.7223   -2.3279   -0.7976 H   0  0  0  0  0
    2.9908   -0.1064   -1.4021 H   0  0  0  0  0
    2.5087    0.7055   -2.8878 H   0  0  0  0  0
    1.4715    1.8535   -1.0120 H   0  0  0  0  0
    0.2698    1.1596   -2.0545 H   0  0  0  0  0
    2.2140   -0.5705    0.6689 H   0  0  0  0  0
    0.7991   -0.6161    1.6958 H   0  0  0  0  0
    0.8333    1.8386    2.0049 H   0  0  0  0  0
    2.2649    1.9723    0.9670 H   0  0  0  0  0
    2.2012    1.2427    3.7211 H   0  0  0  0  0
    3.9398    0.2011    4.6768 H   0  0  0  0  0
    7.3832    0.8884    3.2875 H   0  0  0  0  0
    9.0720   -0.8823    3.0724 H   0  0  0  0  0
    8.4654   -3.2536    3.4715 H   0  0  0  0  0
    6.1403   -3.8475    4.0964 H   0  0  0  0  0
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    6.3514    5.2311    6.2788 H   0  0  0  0  0
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    5.3963    3.0219    2.7332 H   0  0  0  0  0
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    1.4506   -0.4867   -5.2546 H   0  0  0  0  0
    4.7249    0.4562   -7.5590 H   0  0  0  0  0
    6.2673   -0.8304   -6.0767 H   0  0  0  0  0
    5.3299   -1.9665   -4.0778 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
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  3 25  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
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  9 10  1  0  0  0
  9 46  1  0  0  0
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 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL336816

>  <PubChem CID>
10433324

>  <Formula>
C27H29N5O

>  <Molecular Weight>
439.563000

>  <IUPAC Name>
N-[2-[4-[cyano(pyridin-3-yl)methyl]piperazin-1-yl]ethyl]-2,2-diphenylacetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCNC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(C#N)C4=CN=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CCNC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C(C#N)C4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H29N5O/c28-20-25(24-12-7-13-29-21-24)32-18-16-31(17-19-32)15-14-30-27(33)26(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,21,25-26H,14-19H2,(H,30,33)

>  <InChI Key>
HBGGHIHCBLBGLS-UHFFFAOYSA-N

