
 CHEMBL137085

 56 57  0  0  0  0  0  0  0  0999 V2000
    2.8712    0.1150   -1.7422 C   0  0  0  0  0
    3.3098    1.3518   -2.4543 C   0  0  0  0  0
    2.6916    2.6836   -2.1179 C   0  0  0  0  0
    4.1112    2.3851   -1.6974 C   0  0  0  0  0
    5.2745    3.0765   -2.3650 C   0  0  0  0  0
    5.9691    4.0486   -1.5057 N   0  0  0  0  0
    6.7550    3.3890   -0.4562 C   0  0  0  0  0
    7.3819    4.3566    0.5473 C   0  0  0  0  0
    6.3475    5.3331    1.1150 C   0  0  0  0  0
    5.7380    6.0913   -0.0708 C   0  0  0  0  0
    5.0853    5.1355   -1.0754 C   0  0  0  0  0
    5.2442    4.6447    1.9415 C   0  0  0  0  0
    5.7982    3.9346    3.0498 O   0  0  0  0  0
    4.9007    3.2248    3.8091 C   0  0  0  0  0
    3.5147    3.1807    3.6116 C   0  0  0  0  0
    2.7045    2.4205    4.4593 C   0  0  0  0  0
    3.2803    1.7090    5.5032 C   0  0  0  0  0
    4.6529    1.7395    5.7136 C   0  0  0  0  0
    5.4625    2.4985    4.8640 C   0  0  0  0  0
    2.5002    0.9854    6.3168 F   0  0  0  0  0
   -2.0777   -0.6397   -1.8693 C   0  0  0  0  0
   -2.6884    0.0214   -0.8778 C   0  0  0  0  0
   -3.7496   -0.6456   -0.1244 C   0  0  0  0  0
   -4.2315   -1.7396   -0.3416 O   0  0  0  0  0
   -4.1427    0.1248    0.9007 O   0  0  0  0  0
   -1.0088    0.0284   -2.6117 C   0  0  0  0  0
   -0.6140    1.1685   -2.4647 O   0  0  0  0  0
   -0.4782   -0.8073   -3.5168 O   0  0  0  0  0
    3.7411   -0.4423   -1.3791 H   0  0  0  0  0
    2.3114   -0.5348   -2.4208 H   0  0  0  0  0
    2.2302    0.3406   -0.8838 H   0  0  0  0  0
    3.5843    1.1543   -3.4839 H   0  0  0  0  0
    1.9347    2.7280   -1.3420 H   0  0  0  0  0
    2.5217    3.3842   -2.9278 H   0  0  0  0  0
    4.2845    2.1661   -0.6512 H   0  0  0  0  0
    4.9384    3.5875   -3.2765 H   0  0  0  0  0
    5.9914    2.3184   -2.7050 H   0  0  0  0  0
    7.5672    2.8234   -0.9298 H   0  0  0  0  0
    6.1629    2.6588    0.1041 H   0  0  0  0  0
    7.8634    3.7910    1.3536 H   0  0  0  0  0
    8.1787    4.9249    0.0492 H   0  0  0  0  0
    6.8750    6.0394    1.7682 H   0  0  0  0  0
    4.9928    6.8131    0.2849 H   0  0  0  0  0
    6.5206    6.6719   -0.5759 H   0  0  0  0  0
    4.1596    4.7517   -0.6332 H   0  0  0  0  0
    4.7834    5.7197   -1.9535 H   0  0  0  0  0
    4.6827    3.9433    1.3169 H   0  0  0  0  0
    4.5599    5.4172    2.3148 H   0  0  0  0  0
    3.0282    3.7269    2.8102 H   0  0  0  0  0
    1.6300    2.3843    4.3114 H   0  0  0  0  0
    5.0839    1.1771    6.5348 H   0  0  0  0  0
    6.5372    2.5246    5.0256 H   0  0  0  0  0
   -2.3327   -1.6561   -2.1466 H   0  0  0  0  0
   -2.4275    1.0350   -0.5967 H   0  0  0  0  0
   -4.8340   -0.4057    1.3490 H   0  0  0  0  0
    0.2212   -0.2759   -3.9517 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 55  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137085

>  <PubChem CID>
10000658

>  <Formula>
C21H28FNO5

>  <Molecular Weight>
393.455000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;4-[(4-fluorophenoxy)methyl]-1-[(2-methylcyclopropyl)methyl]piperidine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CC1CN2CCC(CC2)COC3=CC=C(C=C3)F.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CC1CC1CN2CCC(CC2)COC3=CC=C(C=C3)F.C(=C\C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H24FNO.C4H4O4/c1-13-10-15(13)11-19-8-6-14(7-9-19)12-20-17-4-2-16(18)3-5-17;5-3(6)1-2-4(7)8/h2-5,13-15H,6-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

>  <InChI Key>
GCFAJFDBHHKGFA-BTJKTKAUSA-N

