
 CHEMBL3667613

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.4375    1.3043    2.9341 C   0  0  0  0  0
    3.6156    0.5145    1.6551 C   0  0  0  0  0
    4.4762   -0.6047    1.6304 C   0  0  0  0  0
    4.5857   -1.3630    0.4538 C   0  0  0  0  0
    3.9088   -1.0149   -0.7181 C   0  0  0  0  0
    4.0534   -1.8125   -1.8689 C   0  0  0  0  0
    3.4163   -1.4745   -3.0594 C   0  0  0  0  0
    2.6420   -0.3302   -3.1034 C   0  0  0  0  0
    2.4868    0.4723   -1.9774 C   0  0  0  0  0
    3.1012    0.1470   -0.7421 C   0  0  0  0  0
    2.9578    0.9236    0.4569 C   0  0  0  0  0
    2.1593    2.1718    0.4317 C   0  0  0  0  0
    0.7570    2.1387    0.3355 C   0  0  0  0  0
    0.0187    3.3200    0.2202 C   0  0  0  0  0
    0.6834    4.5489    0.2197 C   0  0  0  0  0
    2.0674    4.6072    0.3860 C   0  0  0  0  0
    2.8001    3.4224    0.4715 C   0  0  0  0  0
   -0.2406    6.0553   -0.0106 S   0  0  0  0  0
   -1.6302    5.7447    0.2722 O   0  0  0  0  0
    0.4227    7.1113    0.7356 O   0  0  0  0  0
   -0.1249    6.4345   -1.7519 C   0  0  0  0  0
   -1.2285    6.1502   -2.5695 C   0  0  0  0  0
   -1.1576    6.3962   -3.9390 C   0  0  0  0  0
    0.0123    6.9130   -4.4904 C   0  0  0  0  0
    1.1080    7.2080   -3.6732 C   0  0  0  0  0
    1.0384    7.0037   -2.2905 C   0  0  0  0  0
    2.0738    7.2725   -1.4472 O   0  0  0  0  0
    2.8994    8.3924   -1.7380 C   0  0  0  0  0
    3.3390    8.9213   -0.5762 F   0  0  0  0  0
    3.9724    7.9856   -2.4494 F   0  0  0  0  0
    2.2528    9.3580   -2.4238 F   0  0  0  0  0
    2.0315    0.0117   -4.2455 F   0  0  0  0  0
    5.2976   -1.0468    2.8224 C   0  0  0  0  0
    4.6265   -2.1198    3.6367 C   0  0  0  0  0
    3.8327   -1.9525    4.5478 O   0  0  0  0  0
    4.9693   -3.3666    3.2505 O   0  0  0  0  0
    3.4876    0.6589    3.8155 H   0  0  0  0  0
    2.4539    1.7804    2.9893 H   0  0  0  0  0
    4.2132    2.0723    3.0107 H   0  0  0  0  0
    5.2272   -2.2453    0.4560 H   0  0  0  0  0
    4.6711   -2.7083   -1.8448 H   0  0  0  0  0
    3.5258   -2.0894   -3.9462 H   0  0  0  0  0
    1.8718    1.3604   -2.0871 H   0  0  0  0  0
    0.2361    1.1823    0.3236 H   0  0  0  0  0
   -1.0632    3.2670    0.1194 H   0  0  0  0  0
    2.5871    5.5606    0.4333 H   0  0  0  0  0
    3.8840    3.4747    0.5617 H   0  0  0  0  0
   -2.1439    5.7346   -2.1525 H   0  0  0  0  0
   -2.0108    6.1766   -4.5774 H   0  0  0  0  0
    0.0730    7.0889   -5.5626 H   0  0  0  0  0
    2.0082    7.5935   -4.1469 H   0  0  0  0  0
    5.5469   -0.2081    3.4816 H   0  0  0  0  0
    6.2754   -1.4173    2.4864 H   0  0  0  0  0
    4.4398   -3.9463    3.8382 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 33 34  1  0  0  0
 33 52  1  0  0  0
 33 53  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3667613

>  <PubChem CID>
71712138

>  <Formula>
C26H18F4O5S

>  <Molecular Weight>
518.479000

>  <IUPAC Name>
2-[6-fluoro-3-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]naphthalen-2-yl]acetic acid

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C=C2C=CC(=CC2=C1C3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4OC(F)(F)F)F)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C=C2C=CC(=CC2=C1C3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4OC(F)(F)F)F)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H18F4O5S/c1-15-18(13-24(31)32)12-17-6-9-19(27)14-21(17)25(15)16-7-10-20(11-8-16)36(33,34)23-5-3-2-4-22(23)35-26(28,29)30/h2-12,14H,13H2,1H3,(H,31,32)

>  <InChI Key>
AQDVVOYFPMKHKN-UHFFFAOYSA-N

