
 CHEMBL1774897

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.4661    2.4717    5.6661 C   0  0  0  0  0
    6.3342    2.7887    3.9292 S   0  0  0  0  0
    5.8254    4.1294    3.7276 O   0  0  0  0  0
    7.5465    2.3114    3.3015 O   0  0  0  0  0
    5.0431    1.7672    3.3580 C   0  0  0  0  0
    3.8359    1.7201    4.0309 C   0  0  0  0  0
    2.6961    0.7103    3.2654 S   0  0  0  0  0
    3.7744    0.3883    1.9831 C   0  0  0  0  0
    5.0278    0.9568    2.1575 C   0  0  0  0  0
    6.0604    0.7656    1.1226 C   0  0  0  0  0
    6.4855   -0.5308    0.6735 C   0  0  0  0  0
    5.9842   -1.7659    1.1487 C   0  0  0  0  0
    6.4133   -2.9993    0.6352 C   0  0  0  0  0
    7.4090   -3.0817   -0.3447 C   0  0  0  0  0
    7.9335   -1.8620   -0.8033 C   0  0  0  0  0
    7.4884   -0.6100   -0.3246 C   0  0  0  0  0
    8.0598    0.5632   -0.8357 C   0  0  0  0  0
    7.6402    1.8213   -0.3988 C   0  0  0  0  0
    6.6233    1.9194    0.5507 C   0  0  0  0  0
    8.3198    3.0171   -0.9515 C   0  0  0  0  0
    9.2096    3.0077   -1.7826 O   0  0  0  0  0
    7.8663    4.1668   -0.4250 O   0  0  0  0  0
    7.9081   -4.3889   -0.8423 C   0  0  0  0  0
    8.3680   -4.5662   -2.1553 C   0  0  0  0  0
    8.8730   -5.8009   -2.5906 C   0  0  0  0  0
    8.9264   -6.9104   -1.7406 C   0  0  0  0  0
    8.4519   -6.7589   -0.4459 C   0  0  0  0  0
    7.9617   -5.5171   -0.0056 C   0  0  0  0  0
    9.4513   -8.0169   -2.3241 O   0  0  0  0  0
    9.6567   -9.2514   -1.6562 C   0  0  0  0  0
    8.9403  -10.2099   -2.2858 F   0  0  0  0  0
   10.9645   -9.5828   -1.7516 F   0  0  0  0  0
    9.3203   -9.2651   -0.3532 F   0  0  0  0  0
    6.6918    1.4150    5.8169 H   0  0  0  0  0
    5.5419    2.7554    6.1701 H   0  0  0  0  0
    7.2886    3.0816    6.0503 H   0  0  0  0  0
    3.5491    2.2460    4.9328 H   0  0  0  0  0
    3.4347   -0.2275    1.1602 H   0  0  0  0  0
    5.2358   -1.7981    1.9363 H   0  0  0  0  0
    5.9440   -3.9006    1.0244 H   0  0  0  0  0
    8.7304   -1.8767   -1.5465 H   0  0  0  0  0
    8.8500    0.5033   -1.5838 H   0  0  0  0  0
    6.2905    2.9044    0.8725 H   0  0  0  0  0
    8.4306    4.8576   -0.8293 H   0  0  0  0  0
    8.3400   -3.7472   -2.8709 H   0  0  0  0  0
    9.2323   -5.8902   -3.6147 H   0  0  0  0  0
    8.4374   -7.5603    0.2825 H   0  0  0  0  0
    7.6355   -5.4478    1.0306 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
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 10 11  2  0  0  0
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 14 15  2  0  0  0
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 17 18  1  0  0  0
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 18 20  1  0  0  0
 19 43  1  0  0  0
 20 22  1  0  0  0
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 22 44  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
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 25 46  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
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 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1774897

>  <PubChem CID>
54585842

>  <Formula>
C23H15F3O5S2

>  <Molecular Weight>
492.483000

>  <IUPAC Name>
4-(4-methylsulfonylthiophen-3-yl)-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CS(=O)(=O)C1=CSC=C1C2=C3C=CC(=CC3=CC(=C2)C(=O)O)C4=CC=C(C=C4)OC(F)(F)F

>  <Isomeric SMILES>
CS(=O)(=O)C1=CSC=C1C2=C3C=CC(=CC3=CC(=C2)C(=O)O)C4=CC=C(C=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H15F3O5S2/c1-33(29,30)21-12-32-11-20(21)19-10-16(22(27)28)9-15-8-14(4-7-18(15)19)13-2-5-17(6-3-13)31-23(24,25)26/h2-12H,1H3,(H,27,28)

>  <InChI Key>
LVZLAIVAPOSHEX-UHFFFAOYSA-N

