
 CHEMBL136963

 62 63  0  0  0  0  0  0  0  0999 V2000
    0.8876    0.7814    1.4462 C   0  0  0  0  0
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    3.1593    1.6970   -2.6395 O   0  0  0  0  0
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    1.3402    1.5486    2.0855 H   0  0  0  0  0
   -1.0664    1.5930    1.6184 H   0  0  0  0  0
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    2.6547   -0.3989    1.1002 H   0  0  0  0  0
    0.9421   -1.1447    3.5342 H   0  0  0  0  0
    2.3723   -0.0923    3.5560 H   0  0  0  0  0
    2.0333   -2.7811    4.9059 H   0  0  0  0  0
    3.3705   -1.6221    5.0229 H   0  0  0  0  0
    5.7015   -2.2968    4.3643 H   0  0  0  0  0
    7.3369   -4.1677    4.3759 H   0  0  0  0  0
    4.1316   -7.0061    4.4696 H   0  0  0  0  0
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    4.0681    1.3367   -2.7112 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
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  2 36  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
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  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  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
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL136963

>  <PubChem CID>
44357650

>  <Formula>
C25H30FNO5

>  <Molecular Weight>
443.515000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;4-[(4-fluorophenyl)methoxymethyl]-1-(2-phenylethyl)piperidine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCC1COCC2=CC=C(C=C2)F)CCC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1CN(CCC1COCC2=CC=C(C=C2)F)CCC3=CC=CC=C3.C(=C\C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H26FNO.C4H4O4/c22-21-8-6-19(7-9-21)16-24-17-20-11-14-23(15-12-20)13-10-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,20H,10-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

>  <InChI Key>
HIFJCNBECWLLBH-BTJKTKAUSA-N

