
 CHEMBL1093559

 57 61  0  0  0  0  0  0  0  0999 V2000
   -1.5615   -0.3991    6.1210 C   0  0  0  0  0
   -0.6797    0.1089    5.1720 C   0  0  0  0  0
   -1.0293    0.0983    3.8208 C   0  0  0  0  0
   -2.2624   -0.4285    3.4009 C   0  0  0  0  0
   -2.6192   -0.4675    2.0420 C   0  0  0  0  0
   -3.8485   -1.0028    1.6203 C   0  0  0  0  0
   -4.7405   -1.4783    2.5880 C   0  0  0  0  0
   -4.4039   -1.4360    3.9441 C   0  0  0  0  0
   -3.1637   -0.9300    4.3649 C   0  0  0  0  0
   -2.7989   -0.9081    5.7216 C   0  0  0  0  0
   -4.1922   -1.0430    0.1458 C   0  0  0  0  0
   -5.3312   -0.2198   -0.1752 N   0  0  0  0  0
   -6.6459   -0.6282   -0.4885 C   0  0  0  0  0
   -7.2207   -1.8873   -0.6674 C   0  0  0  0  0
   -8.5919   -1.9343   -1.0115 C   0  0  0  0  0
   -9.3682   -0.7763   -1.1432 C   0  0  0  0  0
   -8.7905    0.4695   -0.9512 C   0  0  0  0  0
   -7.4384    0.5227   -0.6370 C   0  0  0  0  0
   -6.6250    1.7650   -0.4142 C   0  0  0  0  0
   -5.2176    1.1872   -0.1674 C   0  0  0  0  0
   -4.1832    1.8218    0.0005 O   0  0  0  0  0
   -6.6562    2.6070   -1.4872 F   0  0  0  0  0
   -7.0738    2.4918    0.6504 F   0  0  0  0  0
   -6.5386   -3.1821   -0.5894 C   0  0  0  0  0
   -6.9456   -4.1130    0.2888 C   0  0  0  0  0
   -6.4361   -5.4958    0.2100 C   0  0  0  0  0
   -5.8532   -5.9256   -0.7729 O   0  0  0  0  0
   -6.7172   -6.3576    1.2700 N   0  0  0  0  0
   -6.8045   -6.0424    2.8984 S   0  0  0  0  0
   -7.6415   -4.8803    3.0992 O   0  0  0  0  0
   -7.0909   -7.3172    3.5164 O   0  0  0  0  0
   -5.1642   -5.6094    3.3778 C   0  0  0  0  0
   -4.9739   -5.2149    4.7018 C   0  0  0  0  0
   -3.7054   -4.8828    5.1686 C   0  0  0  0  0
   -2.6276   -4.9401    4.2943 C   0  0  0  0  0
   -2.8129   -5.3347    2.9732 C   0  0  0  0  0
   -4.0760   -5.6835    2.5042 C   0  0  0  0  0
   -1.7698   -5.4019    2.1359 F   0  0  0  0  0
   -1.4030   -4.6310    4.7386 F   0  0  0  0  0
   -6.0021   -5.1583    5.5571 F   0  0  0  0  0
   -1.2880   -0.3957    7.1730 H   0  0  0  0  0
    0.2806    0.5136    5.4811 H   0  0  0  0  0
   -0.3286    0.5048    3.0945 H   0  0  0  0  0
   -1.9311   -0.0605    1.3014 H   0  0  0  0  0
   -5.7138   -1.8672    2.2998 H   0  0  0  0  0
   -5.1243   -1.7957    4.6759 H   0  0  0  0  0
   -3.4775   -1.2904    6.4803 H   0  0  0  0  0
   -4.3242   -2.0779   -0.1674 H   0  0  0  0  0
   -3.3433   -0.6618   -0.4368 H   0  0  0  0  0
   -9.0782   -2.8937   -1.1940 H   0  0  0  0  0
  -10.4214   -0.8587   -1.4031 H   0  0  0  0  0
   -9.3776    1.3778   -1.0524 H   0  0  0  0  0
   -5.7824   -3.3882   -1.3436 H   0  0  0  0  0
   -7.7371   -3.9011    0.9965 H   0  0  0  0  0
   -6.5638   -7.3468    1.0802 H   0  0  0  0  0
   -3.5581   -4.5846    6.2005 H   0  0  0  0  0
   -4.1578   -6.0177    1.4767 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3 43  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 55  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 37  1  0  0  0
 33 34  1  0  0  0
 33 40  1  0  0  0
 34 35  2  0  0  0
 34 56  1  0  0  0
 35 36  1  0  0  0
 35 39  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 37 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1093559

>  <PubChem CID>
46885945

>  <Formula>
C28H17F5N2O4S

>  <Molecular Weight>
572.506000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CN3C4=C(C=CC=C4C(C3=O)(F)F)C=CC(=O)NS(=O)(=O)C5=C(C=C(C(=C5)F)F)F

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CN3C4=C(C=CC=C4C(C3=O)(F)F)/C=C/C(=O)NS(=O)(=O)C5=C(C=C(C(=C5)F)F)F

>  <InChI Std. ID>
InChI=1S/C28H17F5N2O4S/c29-21-13-23(31)24(14-22(21)30)40(38,39)34-25(36)11-10-18-6-3-7-20-26(18)35(27(37)28(20,32)33)15-16-8-9-17-4-1-2-5-19(17)12-16/h1-14H,15H2,(H,34,36)/b11-10+

>  <InChI Key>
AAYVABSRCANGGE-ZHACJKMWSA-N

