
 CHEMBL180089

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.4819    0.4461    1.3335 C   0  0  0  0  0
    1.9140    0.4140    0.8790 C   0  0  0  0  0
    2.5879    1.6212    0.6601 C   0  0  0  0  0
    3.9085    1.6219    0.2174 C   0  0  0  0  0
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    3.9401   -0.8149    0.2143 C   0  0  0  0  0
    2.6151   -0.7947    0.7085 C   0  0  0  0  0
    1.9385   -1.9588    1.0012 O   0  0  0  0  0
    2.4561   -2.5898    2.1805 C   0  0  0  0  0
    1.3576   -2.7167    3.2091 C   0  0  0  0  0
    0.4363   -3.7736    3.1448 C   0  0  0  0  0
   -0.5764   -3.8843    4.0992 C   0  0  0  0  0
   -0.6756   -2.9334    5.1080 C   0  0  0  0  0
    0.2168   -1.8710    5.1802 C   0  0  0  0  0
    1.2332   -1.7615    4.2307 C   0  0  0  0  0
   -1.6480   -3.0407    6.0230 F   0  0  0  0  0
    4.6084   -2.0947   -0.1064 C   0  0  0  0  0
    5.9339   -2.3100   -0.1636 C   0  0  0  0  0
    6.5462   -3.6620   -0.4161 C   0  0  0  0  0
    7.2968   -3.7575   -1.7291 C   0  0  0  0  0
    8.6135   -3.2576   -1.7818 C   0  0  0  0  0
    9.3735   -3.3496   -2.9475 C   0  0  0  0  0
    8.8296   -3.9367   -4.0833 C   0  0  0  0  0
    7.5222   -4.4230   -4.0557 C   0  0  0  0  0
    6.7430   -4.3452   -2.8874 C   0  0  0  0  0
    5.3537   -4.8311   -2.9227 C   0  0  0  0  0
    5.0044   -6.0322   -3.4091 C   0  0  0  0  0
    3.6190   -6.5202   -3.4568 C   0  0  0  0  0
    3.2836   -7.5920   -3.9259 O   0  0  0  0  0
    2.7256   -5.6710   -2.9276 O   0  0  0  0  0
   -0.0742   -0.4241    0.9706 H   0  0  0  0  0
   -0.0292    1.3309    0.9378 H   0  0  0  0  0
    0.4314    0.4771    2.4250 H   0  0  0  0  0
    2.0803    2.5702    0.8202 H   0  0  0  0  0
    4.4184    2.5652    0.0368 H   0  0  0  0  0
    5.5817    0.4578   -0.4197 H   0  0  0  0  0
    3.3152   -2.0652    2.6212 H   0  0  0  0  0
    2.8069   -3.5909    1.9017 H   0  0  0  0  0
    0.5047   -4.5135    2.3501 H   0  0  0  0  0
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    0.1149   -1.1355    5.9715 H   0  0  0  0  0
    1.9251   -0.9234    4.2846 H   0  0  0  0  0
    3.9317   -2.9262   -0.2972 H   0  0  0  0  0
    6.6377   -1.5055    0.0317 H   0  0  0  0  0
    5.7935   -4.4559   -0.3438 H   0  0  0  0  0
    7.2458   -3.8772    0.4031 H   0  0  0  0  0
    9.0578   -2.7963   -0.9018 H   0  0  0  0  0
   10.3890   -2.9627   -2.9681 H   0  0  0  0  0
    9.4170   -4.0102   -4.9948 H   0  0  0  0  0
    7.1119   -4.8562   -4.9657 H   0  0  0  0  0
    4.6065   -4.1505   -2.5222 H   0  0  0  0  0
    5.7359   -6.7279   -3.8055 H   0  0  0  0  0
    1.8671   -6.1270   -3.0451 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
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 14 41  1  0  0  0
 15 42  1  0  0  0
 17 18  2  0  0  0
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 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
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 26 27  2  0  0  0
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 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL180089

>  <PubChem CID>
44390831

>  <Formula>
C26H23FO3

>  <Molecular Weight>
402.465000

>  <IUPAC Name>
(E)-3-[2-[(E)-3-[2-[(4-fluorophenyl)methoxy]-3-methylphenyl]prop-2-enyl]phenyl]prop-2-enoic acid

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC(=C1OCC2=CC=C(C=C2)F)C=CCC3=CC=CC=C3C=CC(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1OCC2=CC=C(C=C2)F)/C=C/CC3=CC=CC=C3/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H23FO3/c1-19-6-4-10-23(26(19)30-18-20-12-15-24(27)16-13-20)11-5-9-21-7-2-3-8-22(21)14-17-25(28)29/h2-8,10-17H,9,18H2,1H3,(H,28,29)/b11-5+,17-14+

>  <InChI Key>
AVHQUWRUVYEDCE-BHJHLDTFSA-N

