
 CHEMBL137776

 55 56  0  0  0  0  0  0  0  0999 V2000
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    6.3522    1.3204   -0.8164 C   0  0  0  0  0
    5.7301    2.3505   -1.0666 O   0  0  0  0  0
    7.7837    1.4342   -0.4072 C   0  0  0  0  0
    8.4765    0.3829    0.2042 C   0  0  0  0  0
    9.8163    0.5487    0.5763 C   0  0  0  0  0
   10.4731    1.7607    0.3353 C   0  0  0  0  0
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    8.4451    2.6488   -0.6424 C   0  0  0  0  0
   11.8448    1.9252    0.7172 C   0  0  0  0  0
   12.9557    2.0548    1.0275 N   0  0  0  0  0
   -0.4351    3.5032    1.9157 C   0  0  0  0  0
   -1.5291    3.5080    1.1436 C   0  0  0  0  0
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    1.8362    3.7646    2.1950 O   0  0  0  0  0
   -2.1558   -1.6430    0.5735 H   0  0  0  0  0
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    0.1891   -1.9650    1.3703 H   0  0  0  0  0
    1.1200   -1.0741   -1.4021 H   0  0  0  0  0
    0.9004   -2.7639   -0.9672 H   0  0  0  0  0
    3.1323   -3.3359   -1.2493 H   0  0  0  0  0
    4.3740   -2.6293   -0.2518 H   0  0  0  0  0
    4.6498   -1.8826   -2.5745 H   0  0  0  0  0
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    4.2672    0.6402   -2.3351 H   0  0  0  0  0
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    3.7933   -0.7415    1.2644 H   0  0  0  0  0
    2.1722   -0.1318    1.3178 H   0  0  0  0  0
    6.3609   -0.6354   -1.6276 H   0  0  0  0  0
    5.7631   -0.5572    0.0472 H   0  0  0  0  0
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   10.3423   -0.2741    1.0591 H   0  0  0  0  0
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    2.6195    4.1262    1.7282 H   0  0  0  0  0
  1  3  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 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 41  1  0  0  0
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  9 42  1  0  0  0
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 14 15  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL137776

>  <PubChem CID>
10363482

>  <Formula>
C22H26N2O5

>  <Molecular Weight>
398.459000

>  <IUPAC Name>
(E)-but-2-enedioic acid;4-[2-[1-(cyclopropylmethyl)piperidin-4-yl]acetyl]benzonitrile

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)C#N.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)C#N.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H22N2O.C4H4O4/c19-12-15-3-5-17(6-4-15)18(21)11-14-7-9-20(10-8-14)13-16-1-2-16;5-3(6)1-2-4(7)8/h3-6,14,16H,1-2,7-11,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
HOEWDOMCVIOEMF-WLHGVMLRSA-N

