
 CHEMBL3963121

 49 51  0  0  0  0  0  0  0  0999 V2000
   10.8485   -1.2201   -7.1248 C   0  0  0  0  0
   11.5726   -1.0412   -5.9453 C   0  0  0  0  0
   11.2539   -1.7910   -4.8135 C   0  0  0  0  0
   10.2077   -2.7101   -4.8636 C   0  0  0  0  0
    9.4461   -2.8615   -6.0266 C   0  0  0  0  0
    9.7901   -2.1307   -7.1668 C   0  0  0  0  0
    8.3966   -3.7410   -6.1696 O   0  0  0  0  0
    7.5198   -3.9029   -5.1222 C   0  0  0  0  0
    7.0024   -5.1874   -4.9401 C   0  0  0  0  0
    6.1187   -5.4456   -3.8898 C   0  0  0  0  0
    5.7889   -4.4244   -2.9942 C   0  0  0  0  0
    6.2378   -3.1196   -3.2315 C   0  0  0  0  0
    7.0873   -2.8547   -4.3061 C   0  0  0  0  0
    4.8922   -4.6462   -1.8369 C   0  0  0  0  0
    3.9989   -3.8148   -1.6670 O   0  0  0  0  0
    5.0944   -5.7296   -0.9766 N   0  0  0  0  0
    4.1327   -5.8966    0.1162 C   0  0  0  0  0
    2.9432   -6.7192   -0.3266 C   0  0  0  0  0
    2.9323   -8.1120   -0.1780 C   0  0  0  0  0
    1.8430   -8.8648   -0.6301 C   0  0  0  0  0
    0.7567   -8.2316   -1.2455 C   0  0  0  0  0
    0.7634   -6.8427   -1.4013 C   0  0  0  0  0
    1.8469   -6.0931   -0.9410 C   0  0  0  0  0
   -0.4129   -8.9865   -1.7572 C   0  0  0  0  0
   -1.3202   -8.5327   -2.4291 O   0  0  0  0  0
   -0.4051  -10.2761   -1.3765 O   0  0  0  0  0
    6.3436   -6.5074   -0.8700 C   0  0  0  0  0
    7.4415   -5.8111   -0.0675 C   0  0  0  0  0
    7.0754   -5.7308    1.2377 F   0  0  0  0  0
    8.5691   -6.5685   -0.1020 F   0  0  0  0  0
    9.9564   -3.4415   -3.7684 F   0  0  0  0  0
   11.1088   -0.6504   -8.0143 H   0  0  0  0  0
   12.3915   -0.3267   -5.9117 H   0  0  0  0  0
   11.8167   -1.6718   -3.8938 H   0  0  0  0  0
    9.2294   -2.2679   -8.0885 H   0  0  0  0  0
    7.2905   -5.9882   -5.6173 H   0  0  0  0  0
    5.6927   -6.4399   -3.7813 H   0  0  0  0  0
    5.9191   -2.3045   -2.5839 H   0  0  0  0  0
    7.4143   -1.8344   -4.4832 H   0  0  0  0  0
    3.7950   -4.9171    0.4747 H   0  0  0  0  0
    4.6206   -6.3759    0.9734 H   0  0  0  0  0
    3.7720   -8.6221    0.2882 H   0  0  0  0  0
    1.8556   -9.9452   -0.5058 H   0  0  0  0  0
   -0.0706   -6.3367   -1.8839 H   0  0  0  0  0
    1.8374   -5.0124   -1.0782 H   0  0  0  0  0
   -1.2356  -10.6314   -1.7572 H   0  0  0  0  0
    6.7389   -6.7427   -1.8566 H   0  0  0  0  0
    6.1063   -7.4737   -0.4097 H   0  0  0  0  0
    7.6732   -4.8089   -0.4357 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 27  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
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 28 30  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3963121

>  <PubChem CID>
117903300

>  <Formula>
C23H18F3NO4

>  <Molecular Weight>
429.395000

>  <IUPAC Name>
4-[[2,2-difluoroethyl-[4-(2-fluorophenoxy)benzoyl]amino]methyl]benzoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C(=C1)OC2=CC=C(C=C2)C(=O)N(CC3=CC=C(C=C3)C(=O)O)CC(F)F)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)OC2=CC=C(C=C2)C(=O)N(CC3=CC=C(C=C3)C(=O)O)CC(F)F)F

>  <InChI Std. ID>
InChI=1S/C23H18F3NO4/c24-19-3-1-2-4-20(19)31-18-11-9-16(10-12-18)22(28)27(14-21(25)26)13-15-5-7-17(8-6-15)23(29)30/h1-12,21H,13-14H2,(H,29,30)

>  <InChI Key>
KARVIVULTZYCNP-UHFFFAOYSA-N

