
 CHEMBL3943469

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.1497   -3.0999    0.3829 C   0  0  0  0  0
    2.3371   -2.0322    1.0908 C   0  0  0  0  0
    3.1729   -0.7755    1.3685 C   0  0  0  0  0
    2.6193    0.2228    2.3093 N   0  0  0  0  0
    1.6923    1.2255    1.7761 C   0  0  0  0  0
    0.2284    0.8946    1.9879 C   0  0  0  0  0
   -0.3972    1.1624    3.2164 C   0  0  0  0  0
   -1.7519    0.8740    3.4138 C   0  0  0  0  0
   -2.5029    0.3050    2.3825 C   0  0  0  0  0
   -1.8925    0.0296    1.1567 C   0  0  0  0  0
   -0.5417    0.3358    0.9592 C   0  0  0  0  0
   -3.9449   -0.0166    2.5392 C   0  0  0  0  0
   -4.6199   -0.6642    1.7654 O   0  0  0  0  0
   -4.4795    0.5364    3.6448 O   0  0  0  0  0
    2.9053    0.2762    3.6775 C   0  0  0  0  0
    2.5757    1.2081    4.4094 O   0  0  0  0  0
    3.5769   -0.8655    4.3280 C   0  0  0  0  0
    2.8161   -1.6476    5.2037 C   0  0  0  0  0
    3.3872   -2.7677    5.8043 C   0  0  0  0  0
    4.7065   -3.1150    5.4992 C   0  0  0  0  0
    5.4954   -2.2780    4.7062 C   0  0  0  0  0
    4.9331   -1.1385    4.1282 C   0  0  0  0  0
    5.2907   -4.2669    5.9739 O   0  0  0  0  0
    4.5894   -5.4444    5.8132 C   0  0  0  0  0
    4.7325   -6.3888    6.8331 C   0  0  0  0  0
    4.0517   -7.6076    6.7613 C   0  0  0  0  0
    3.2298   -7.8888    5.6687 C   0  0  0  0  0
    3.1090   -6.9631    4.6335 C   0  0  0  0  0
    3.8033   -5.7575    4.6986 C   0  0  0  0  0
    3.7016   -4.9168    3.6585 F   0  0  0  0  0
    1.2883   -1.7200    0.2868 F   0  0  0  0  0
    1.8259   -2.5450    2.2342 F   0  0  0  0  0
    3.9773   -3.4515    1.0076 H   0  0  0  0  0
    3.5489   -2.7252   -0.5642 H   0  0  0  0  0
    2.5163   -3.9641    0.1527 H   0  0  0  0  0
    3.3735   -0.2557    0.4237 H   0  0  0  0  0
    4.1495   -1.0863    1.7403 H   0  0  0  0  0
    1.8965    1.3708    0.7086 H   0  0  0  0  0
    1.9029    2.1933    2.2494 H   0  0  0  0  0
    0.1678    1.6090    4.0329 H   0  0  0  0  0
   -2.2053    1.0967    4.3770 H   0  0  0  0  0
   -2.4641   -0.4198    0.3472 H   0  0  0  0  0
   -0.0961    0.1241   -0.0109 H   0  0  0  0  0
   -5.4251    0.2824    3.5950 H   0  0  0  0  0
    1.7760   -1.3948    5.3996 H   0  0  0  0  0
    2.7901   -3.3804    6.4725 H   0  0  0  0  0
    6.5354   -2.5301    4.5197 H   0  0  0  0  0
    5.5434   -0.4855    3.5113 H   0  0  0  0  0
    5.3674   -6.1728    7.6887 H   0  0  0  0  0
    4.1603   -8.3369    7.5604 H   0  0  0  0  0
    2.6908   -8.8323    5.6197 H   0  0  0  0  0
    2.4827   -7.1724    3.7718 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 32  1  0  0  0
  2 31  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 15  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 44  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3943469

>  <PubChem CID>
117902985

>  <Formula>
C24H20F3NO4

>  <Molecular Weight>
443.422000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CN(CC1=CC=C(C=C1)C(=O)O)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3F)(F)F

>  <Isomeric SMILES>
CC(CN(CC1=CC=C(C=C1)C(=O)O)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H20F3NO4/c1-24(26,27)15-28(14-16-6-8-18(9-7-16)23(30)31)22(29)17-10-12-19(13-11-17)32-21-5-3-2-4-20(21)25/h2-13H,14-15H2,1H3,(H,30,31)

>  <InChI Key>
ADACZCWUHYGVAD-UHFFFAOYSA-N

