
 CHEMBL3901720

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.5999    0.1677    6.0473 C   0  0  0  0  0
    3.8900    0.7268    5.8495 O   0  0  0  0  0
    4.6106    0.3263    4.7570 C   0  0  0  0  0
    5.9779    0.6183    4.8788 C   0  0  0  0  0
    6.8803    0.3017    3.8641 C   0  0  0  0  0
    6.4196   -0.2754    2.6880 C   0  0  0  0  0
    5.0590   -0.5401    2.5368 C   0  0  0  0  0
    4.1496   -0.2873    3.5835 C   0  0  0  0  0
    2.8040   -0.5645    3.4355 O   0  0  0  0  0
    2.4306   -1.7044    2.7608 C   0  0  0  0  0
    1.2704   -1.6272    1.9873 C   0  0  0  0  0
    0.8767   -2.7125    1.1972 C   0  0  0  0  0
    1.6818   -3.8523    1.1365 C   0  0  0  0  0
    2.7720   -3.9694    2.0113 C   0  0  0  0  0
    3.1294   -2.9104    2.8424 C   0  0  0  0  0
    1.4510   -4.9895    0.2124 C   0  0  0  0  0
    1.5788   -6.1147    0.6987 O   0  0  0  0  0
    1.2115   -4.7929   -1.1547 N   0  0  0  0  0
    1.2634   -5.9886   -2.0019 C   0  0  0  0  0
   -0.0803   -6.6747   -2.0948 C   0  0  0  0  0
   -1.0442   -6.2599   -3.0242 C   0  0  0  0  0
   -2.3039   -6.8650   -3.0586 C   0  0  0  0  0
   -2.6044   -7.9056   -2.1687 C   0  0  0  0  0
   -1.6530   -8.3209   -1.2361 C   0  0  0  0  0
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   -4.4857   -8.7033   -3.3673 O   0  0  0  0  0
    1.1830   -3.4963   -1.8667 C   0  0  0  0  0
    2.5406   -2.8565   -2.1651 C   0  0  0  0  0
    2.3707   -1.7468   -2.9245 F   0  0  0  0  0
    3.1919   -2.4822   -1.0443 F   0  0  0  0  0
    3.3386   -3.7000   -2.8550 F   0  0  0  0  0
    2.2784    0.4356    7.0595 H   0  0  0  0  0
    2.6213   -0.9244    5.9897 H   0  0  0  0  0
    1.8730    0.6008    5.3546 H   0  0  0  0  0
    6.3427    1.0945    5.7862 H   0  0  0  0  0
    7.9392    0.5175    3.9899 H   0  0  0  0  0
    7.1137   -0.5125    1.8844 H   0  0  0  0  0
    4.7173   -0.9580    1.5926 H   0  0  0  0  0
    0.6816   -0.7120    1.9866 H   0  0  0  0  0
   -0.0515   -2.6492    0.6392 H   0  0  0  0  0
    3.3604   -4.8850    2.0330 H   0  0  0  0  0
    3.9802   -3.0222    3.5090 H   0  0  0  0  0
    2.0136   -6.6880   -1.6128 H   0  0  0  0  0
    1.6134   -5.7152   -3.0050 H   0  0  0  0  0
   -0.8278   -5.4481   -3.7153 H   0  0  0  0  0
   -3.0503   -6.4902   -3.7527 H   0  0  0  0  0
   -1.8870   -9.1073   -0.5203 H   0  0  0  0  0
    0.3233   -8.0329   -0.4567 H   0  0  0  0  0
   -3.8783   -8.5277   -4.1077 H   0  0  0  0  0
    0.5653   -2.7868   -1.3184 H   0  0  0  0  0
    0.6561   -3.6518   -2.8156 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 13 14  1  0  0  0
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 16 17  2  0  0  0
 18 29  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 23 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3901720

>  <PubChem CID>
117903713

>  <Formula>
C24H20F3NO5

>  <Molecular Weight>
459.421000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)N(CC3=CC=C(C=C3)C(=O)O)CC(F)(F)F

>  <Isomeric SMILES>
COC1=CC=CC=C1OC2=CC=C(C=C2)C(=O)N(CC3=CC=C(C=C3)C(=O)O)CC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H20F3NO5/c1-32-20-4-2-3-5-21(20)33-19-12-10-17(11-13-19)22(29)28(15-24(25,26)27)14-16-6-8-18(9-7-16)23(30)31/h2-13H,14-15H2,1H3,(H,30,31)

>  <InChI Key>
DCOUVLUIDXWAHJ-UHFFFAOYSA-N

