
 CHEMBL1093125

 58 62  0  0  0  0  0  0  0  0999 V2000
   -2.8143    0.6410   -6.3762 C   0  0  0  0  0
   -4.1019    0.9898   -5.9810 C   0  0  0  0  0
   -4.5325    0.7015   -4.6861 C   0  0  0  0  0
   -3.6792    0.0643   -3.7703 C   0  0  0  0  0
   -4.1095   -0.2468   -2.4701 C   0  0  0  0  0
   -3.2652   -0.8742   -1.5373 C   0  0  0  0  0
   -1.9679   -1.2111   -1.9439 C   0  0  0  0  0
   -1.5263   -0.9170   -3.2395 C   0  0  0  0  0
   -2.3705   -0.2816   -4.1646 C   0  0  0  0  0
   -1.9533    0.0104   -5.4748 C   0  0  0  0  0
   -3.7592   -1.2862   -0.1622 C   0  0  0  0  0
   -4.7224   -0.3739    0.4153 N   0  0  0  0  0
   -6.0978   -0.5651    0.2477 C   0  0  0  0  0
   -6.6643   -1.5450   -0.2158 O   0  0  0  0  0
   -6.8159    0.6918    0.7783 C   0  0  0  0  0
   -5.6737    1.5076    1.2986 C   0  0  0  0  0
   -5.7426    2.7418    1.9276 C   0  0  0  0  0
   -4.5580    3.3181    2.3715 C   0  0  0  0  0
   -3.3357    2.6528    2.1888 C   0  0  0  0  0
   -3.2655    1.4021    1.5424 C   0  0  0  0  0
   -4.4560    0.8448    1.0784 C   0  0  0  0  0
   -1.9698    0.7273    1.4901 C   0  0  0  0  0
   -1.4527    0.1578    2.5900 C   0  0  0  0  0
   -0.1699   -0.5713    2.5185 C   0  0  0  0  0
    0.2686   -1.0490    1.4815 O   0  0  0  0  0
    0.4416   -0.7040    3.7615 N   0  0  0  0  0
    1.9137   -1.4269    4.0172 S   0  0  0  0  0
    2.8741   -0.8662    3.0909 O   0  0  0  0  0
    2.1517   -1.3762    5.4415 O   0  0  0  0  0
    1.6315   -3.1089    3.5915 C   0  0  0  0  0
    0.6870   -3.8340    4.3142 C   0  0  0  0  0
    0.4561   -5.1751    4.0248 C   0  0  0  0  0
    1.1797   -5.7785    3.0028 C   0  0  0  0  0
    2.1214   -5.0527    2.2757 C   0  0  0  0  0
    2.3584   -3.7130    2.5628 C   0  0  0  0  0
    2.8093   -5.6453    1.2912 F   0  0  0  0  0
    0.9592   -7.0690    2.7192 F   0  0  0  0  0
   -0.0356   -3.2533    5.2815 F   0  0  0  0  0
   -7.7336    0.4256    1.8181 O   0  0  0  0  0
   -2.4792    0.8581   -7.3871 H   0  0  0  0  0
   -4.7734    1.4818   -6.6798 H   0  0  0  0  0
   -5.5443    0.9763   -4.3958 H   0  0  0  0  0
   -5.1333   -0.0057   -2.1974 H   0  0  0  0  0
   -1.2872   -1.7176   -1.2611 H   0  0  0  0  0
   -0.5152   -1.1992   -3.5264 H   0  0  0  0  0
   -0.9521   -0.2572   -5.8047 H   0  0  0  0  0
   -2.9311   -1.4356    0.5345 H   0  0  0  0  0
   -4.2347   -2.2687   -0.2760 H   0  0  0  0  0
   -7.3081    1.1979   -0.0598 H   0  0  0  0  0
   -6.6985    3.2339    2.0834 H   0  0  0  0  0
   -4.5820    4.2792    2.8809 H   0  0  0  0  0
   -2.4315    3.1217    2.5742 H   0  0  0  0  0
   -1.4667    0.7004    0.5268 H   0  0  0  0  0
   -1.9601    0.1993    3.5466 H   0  0  0  0  0
    0.0202   -0.3600    4.6191 H   0  0  0  0  0
   -0.2780   -5.7424    4.5866 H   0  0  0  0  0
    3.0958   -3.1624    1.9850 H   0  0  0  0  0
   -8.1170   -0.4492    1.6202 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 42  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 49  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 38  1  0  0  0
 32 33  2  0  0  0
 32 56  1  0  0  0
 33 34  1  0  0  0
 33 37  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 35 57  1  0  0  0
 39 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1093125

>  <PubChem CID>
46885735

>  <Formula>
C28H19F3N2O5S

>  <Molecular Weight>
552.524000

>  <IUPAC Name>
(E)-3-[3-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CN3C(=O)C(C4=CC=CC(=C43)C=CC(=O)NS(=O)(=O)C5=C(C=C(C(=C5)F)F)F)O

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CN3C(=O)C(C4=CC=CC(=C43)/C=C/C(=O)NS(=O)(=O)C5=C(C=C(C(=C5)F)F)F)O

>  <InChI Std. ID>
InChI=1S/C28H19F3N2O5S/c29-21-13-23(31)24(14-22(21)30)39(37,38)32-25(34)11-10-18-6-3-7-20-26(18)33(28(36)27(20)35)15-16-8-9-17-4-1-2-5-19(17)12-16/h1-14,27,35H,15H2,(H,32,34)/b11-10+

>  <InChI Key>
FBMLUXABXAEURE-ZHACJKMWSA-N

