
 ONO-8713

 60 62  0  0  0  0  0  0  0  0999 V2000
    8.0298    2.8873   -1.5980 C   0  0  0  0  0
    7.6802    2.6050   -0.1348 C   0  0  0  0  0
    8.4356    3.5828    0.7702 C   0  0  0  0  0
    6.1546    2.6929    0.0625 C   0  0  0  0  0
    5.7761    2.3803    1.4695 N   0  0  0  0  0
    5.9524    1.0036    1.9103 C   0  0  0  0  0
    5.4094   -0.1207    1.2487 C   0  0  0  0  0
    5.6340   -1.3957    1.7836 C   0  0  0  0  0
    6.3482   -1.5737    2.9809 C   0  0  0  0  0
    6.8377   -0.4470    3.6508 C   0  0  0  0  0
    6.6389    0.8281    3.1193 C   0  0  0  0  0
    6.5724   -2.9555    3.5473 C   0  0  0  0  0
    7.8916   -3.2359    3.7316 F   0  0  0  0  0
    5.9778   -3.1262    4.7595 F   0  0  0  0  0
    6.0887   -3.9521    2.7525 F   0  0  0  0  0
    4.6862    0.1106    0.1114 O   0  0  0  0  0
    4.1000   -0.9720   -0.6135 C   0  0  0  0  0
    5.0602   -1.5436   -1.6316 C   0  0  0  0  0
    5.6080   -0.7138   -2.6163 C   0  0  0  0  0
    6.4765   -1.2249   -3.5862 C   0  0  0  0  0
    6.8236   -2.5823   -3.5993 C   0  0  0  0  0
    6.2746   -3.4109   -2.6098 C   0  0  0  0  0
    5.3992   -2.9006   -1.6400 C   0  0  0  0  0
    7.7236   -3.1786   -4.6074 C   0  0  0  0  0
    8.3267   -2.5157   -5.6062 C   0  0  0  0  0
    9.1925   -3.2286   -6.5556 C   0  0  0  0  0
    9.4670   -4.4137   -6.5648 O   0  0  0  0  0
    9.6713   -2.3700   -7.4697 O   0  0  0  0  0
    4.2964    3.0589    2.0121 S   0  0  0  0  0
    3.2212    2.6229    1.1486 O   0  0  0  0  0
    4.2021    2.9032    3.4535 O   0  0  0  0  0
    4.3270    4.8515    1.7827 C   0  0  0  0  0
    3.3646    5.8088    2.0926 C   0  0  0  0  0
    3.8299    7.0605    1.6264 C   0  0  0  0  0
    5.0633    6.8209    1.0765 C   0  0  0  0  0
    5.3862    5.5094    1.1850 O   0  0  0  0  0
    7.4584    2.2399   -2.2710 H   0  0  0  0  0
    9.0939    2.7061   -1.7822 H   0  0  0  0  0
    7.8136    3.9280   -1.8642 H   0  0  0  0  0
    8.0178    1.5884    0.1004 H   0  0  0  0  0
    8.1513    4.6196    0.5608 H   0  0  0  0  0
    9.5163    3.4928    0.6162 H   0  0  0  0  0
    8.2391    3.3865    1.8286 H   0  0  0  0  0
    5.6472    2.0375   -0.6473 H   0  0  0  0  0
    5.8363    3.7014   -0.2086 H   0  0  0  0  0
    5.2594   -2.2862    1.2893 H   0  0  0  0  0
    7.3731   -0.5569    4.5926 H   0  0  0  0  0
    7.0168    1.6953    3.6573 H   0  0  0  0  0
    3.2478   -0.5554   -1.1651 H   0  0  0  0  0
    3.6650   -1.7324    0.0445 H   0  0  0  0  0
    5.3528    0.3440   -2.6397 H   0  0  0  0  0
    6.8637   -0.5349   -4.3290 H   0  0  0  0  0
    6.5164   -4.4724   -2.5827 H   0  0  0  0  0
    4.9870   -3.5811   -0.8980 H   0  0  0  0  0
    7.8910   -4.2516   -4.5126 H   0  0  0  0  0
    8.2169   -1.4536   -5.7761 H   0  0  0  0  0
   10.2247   -2.9293   -8.0531 H   0  0  0  0  0
    2.4218    5.5953    2.5780 H   0  0  0  0  0
    3.3252    8.0155    1.6763 H   0  0  0  0  0
    5.7986    7.4462    0.5880 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  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 29  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  2  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 57  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 34 35  2  0  0  0
 34 59  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
M  END

>  <Chemical Name>
ONO-8713

>  <PubChem CID>
9936595

>  <Formula>
C25H24F3NO6S

>  <Molecular Weight>
523.523000

>  <IUPAC Name>
(E)-3-[4-[[2-[furan-2-ylsulfonyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CN(C1=C(C=C(C=C1)C(F)(F)F)OCC2=CC=C(C=C2)C=CC(=O)O)S(=O)(=O)C3=CC=CO3

>  <Isomeric SMILES>
CC(C)CN(C1=C(C=C(C=C1)C(F)(F)F)OCC2=CC=C(C=C2)/C=C/C(=O)O)S(=O)(=O)C3=CC=CO3

>  <InChI Std. ID>
InChI=1S/C25H24F3NO6S/c1-17(2)15-29(36(32,33)24-4-3-13-34-24)21-11-10-20(25(26,27)28)14-22(21)35-16-19-7-5-18(6-8-19)9-12-23(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)/b12-9+

>  <InChI Key>
LOQMSUDLLHPPHQ-FMIVXFBMSA-N

