
 CHEMBL2151293

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.4486    0.2620   -1.8607 C   0  0  0  0  0
    2.2090   -0.0691   -0.5620 C   0  0  0  0  0
    1.2385   -0.7596    0.4223 C   0  0  0  0  0
    3.2607   -1.1651   -0.9026 C   0  0  0  0  0
    2.8653    1.2358   -0.0241 C   0  0  0  0  0
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    2.9698    3.3231    1.2545 C   0  0  0  0  0
    4.2741    3.5687    0.8382 C   0  0  0  0  0
    4.8935    2.6820   -0.0310 C   0  0  0  0  0
    4.1835    1.5456   -0.4570 C   0  0  0  0  0
    6.2890    2.9499   -0.5417 C   0  0  0  0  0
    6.2525    3.5988   -1.8142 O   0  0  0  0  0
    6.1774    4.9637   -1.8375 C   0  0  0  0  0
    5.4932    5.4997   -2.9301 C   0  0  0  0  0
    5.3766    6.8810   -3.0869 C   0  0  0  0  0
    5.9558    7.7385   -2.1535 C   0  0  0  0  0
    6.6588    7.2183   -1.0602 C   0  0  0  0  0
    6.7763    5.8249   -0.9169 C   0  0  0  0  0
    7.3229    8.1431   -0.0712 C   0  0  0  0  0
    8.7661    8.4333   -0.4566 C   0  0  0  0  0
    9.3873    9.3409    0.5591 C   0  0  0  0  0
    9.3385   10.5595    0.5628 O   0  0  0  0  0
    9.9972    8.6718    1.5549 O   0  0  0  0  0
    0.8371    2.1544    1.2722 C   0  0  0  0  0
    0.4685    1.6466    2.5261 C   0  0  0  0  0
   -0.8526    1.6853    2.9628 C   0  0  0  0  0
   -1.8280    2.2666    2.1540 C   0  0  0  0  0
   -1.4877    2.8142    0.9146 C   0  0  0  0  0
   -0.1613    2.7517    0.4777 C   0  0  0  0  0
   -2.5286    3.3827    0.2344 O   0  0  0  0  0
   -2.2079    4.0836   -0.9609 C   0  0  0  0  0
    1.3921    1.1003    3.3321 F   0  0  0  0  0
    2.1149    0.6965   -2.6152 H   0  0  0  0  0
    0.6398    0.9788   -1.6886 H   0  0  0  0  0
    0.9995   -0.6391   -2.2960 H   0  0  0  0  0
    0.2824   -0.2390    0.5012 H   0  0  0  0  0
    1.6823   -0.8560    1.4191 H   0  0  0  0  0
    0.9792   -1.7707    0.0846 H   0  0  0  0  0
    3.8775   -0.9012   -1.7680 H   0  0  0  0  0
    2.7787   -2.1150   -1.1665 H   0  0  0  0  0
    3.9232   -1.3580   -0.0507 H   0  0  0  0  0
    2.4960    4.0519    1.9116 H   0  0  0  0  0
    4.7826    4.4674    1.1767 H   0  0  0  0  0
    4.6952    0.8995   -1.1662 H   0  0  0  0  0
    6.7970    1.9897   -0.6937 H   0  0  0  0  0
    6.8952    3.4679    0.2075 H   0  0  0  0  0
    5.0434    4.8343   -3.6627 H   0  0  0  0  0
    4.8388    7.2865   -3.9395 H   0  0  0  0  0
    5.8645    8.8139   -2.2904 H   0  0  0  0  0
    7.3653    5.4417   -0.0908 H   0  0  0  0  0
    7.2763    7.6986    0.9310 H   0  0  0  0  0
    6.7531    9.0785   -0.0002 H   0  0  0  0  0
    8.8325    8.9210   -1.4372 H   0  0  0  0  0
    9.3611    7.5144   -0.5312 H   0  0  0  0  0
   10.3393    9.3769    2.1440 H   0  0  0  0  0
   -1.1102    1.2707    3.9316 H   0  0  0  0  0
   -2.8590    2.3075    2.4965 H   0  0  0  0  0
    0.1357    3.1741   -0.4780 H   0  0  0  0  0
   -3.1288    4.5393   -1.3396 H   0  0  0  0  0
   -1.8342    3.3984   -1.7291 H   0  0  0  0  0
   -1.4935    4.8920   -0.7692 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
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 20 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 55  1  0  0  0
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 24 29  1  0  0  0
 25 26  1  0  0  0
 25 32  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2151293

>  <PubChem CID>
57705863

>  <Formula>
C27H29FO4

>  <Molecular Weight>
436.523000

>  <IUPAC Name>
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=C(C=CC(=C1)COC2=CC=CC(=C2)CCC(=O)O)C3=C(C=CC(=C3)OC)F

>  <Isomeric SMILES>
CC(C)(C)C1=C(C=CC(=C1)COC2=CC=CC(=C2)CCC(=O)O)C3=C(C=CC(=C3)OC)F

>  <InChI Std. ID>
InChI=1S/C27H29FO4/c1-27(2,3)24-15-19(8-11-22(24)23-16-20(31-4)10-12-25(23)28)17-32-21-7-5-6-18(14-21)9-13-26(29)30/h5-8,10-12,14-16H,9,13,17H2,1-4H3,(H,29,30)

>  <InChI Key>
BJOXXURHNRXMAX-UHFFFAOYSA-N

