
 CHEMBL1916700

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.3713    4.7170   -0.0086 C   0  0  0  0  0
    2.5665    3.4084    0.7405 C   0  0  0  0  0
    2.5751    2.2583   -0.1618 N   0  0  0  0  0
    1.5324    1.2359   -0.0335 C   0  0  0  0  0
    0.1664    1.5582   -0.6157 C   0  0  0  0  0
   -0.4152    0.8242   -1.6809 C   0  0  0  0  0
   -1.7298    1.1621   -2.0856 C   0  0  0  0  0
   -2.4603    2.1820   -1.4768 C   0  0  0  0  0
   -1.9019    2.9017   -0.4249 C   0  0  0  0  0
   -0.6055    2.5701    0.0012 C   0  0  0  0  0
   -2.6748    3.9871    0.2806 C   0  0  0  0  0
   -3.0709    3.6133    1.5291 F   0  0  0  0  0
   -1.9445    5.1255    0.4487 F   0  0  0  0  0
   -3.8081    4.3658   -0.3734 F   0  0  0  0  0
    0.2345   -0.2968   -2.4091 C   0  0  0  0  0
    0.6066   -1.5130   -1.7965 C   0  0  0  0  0
    1.1245   -2.5631   -2.5679 C   0  0  0  0  0
    1.2606   -2.4320   -3.9511 C   0  0  0  0  0
    0.8755   -1.2519   -4.5887 C   0  0  0  0  0
    0.3989   -0.1874   -3.8089 C   0  0  0  0  0
    0.9438   -1.1336   -6.0886 C   0  0  0  0  0
    2.2195   -0.5150   -6.5849 C   0  0  0  0  0
    2.4288    0.6752   -6.7562 O   0  0  0  0  0
    3.1798   -1.4246   -6.8484 O   0  0  0  0  0
    0.3741   -1.6440   -0.4466 O   0  0  0  0  0
    1.3235   -2.4441    0.2547 C   0  0  0  0  0
    3.7472    1.8816   -0.8125 C   0  0  0  0  0
    3.8509    0.8855   -1.5218 O   0  0  0  0  0
    4.8026    2.6818   -0.4931 O   0  0  0  0  0
    6.0929    2.0978   -0.7140 C   0  0  0  0  0
    6.4683    1.2576    0.4862 C   0  0  0  0  0
    6.1508   -0.1088    0.5239 C   0  0  0  0  0
    6.4294   -0.8744    1.6573 C   0  0  0  0  0
    7.0324   -0.2839    2.7653 C   0  0  0  0  0
    7.3539    1.0723    2.7413 C   0  0  0  0  0
    7.0682    1.8416    1.6106 C   0  0  0  0  0
    3.1834    4.8939   -0.7211 H   0  0  0  0  0
    2.3485    5.5553    0.6944 H   0  0  0  0  0
    1.4328    4.7166   -0.5713 H   0  0  0  0  0
    1.7891    3.2815    1.4980 H   0  0  0  0  0
    3.5108    3.4432    1.2960 H   0  0  0  0  0
    1.4154    1.0159    1.0362 H   0  0  0  0  0
    1.9156    0.3105   -0.4579 H   0  0  0  0  0
   -2.2064    0.5992   -2.8885 H   0  0  0  0  0
   -3.4699    2.3951   -1.8232 H   0  0  0  0  0
   -0.2061    3.1104    0.8559 H   0  0  0  0  0
    1.3954   -3.5126   -2.1176 H   0  0  0  0  0
    1.6477   -3.2695   -4.5282 H   0  0  0  0  0
    0.1161    0.7427   -4.3031 H   0  0  0  0  0
    0.1051   -0.5316   -6.4606 H   0  0  0  0  0
    0.8127   -2.1160   -6.5602 H   0  0  0  0  0
    3.9458   -0.8791   -7.1249 H   0  0  0  0  0
    1.2439   -2.1988    1.3181 H   0  0  0  0  0
    2.3518   -2.2286   -0.0583 H   0  0  0  0  0
    1.0931   -3.5073    0.1382 H   0  0  0  0  0
    6.8096    2.9190   -0.8277 H   0  0  0  0  0
    6.1410    1.5226   -1.6467 H   0  0  0  0  0
    5.6650   -0.5815   -0.3285 H   0  0  0  0  0
    6.1681   -1.9292    1.6761 H   0  0  0  0  0
    7.2466   -0.8793    3.6489 H   0  0  0  0  0
    7.8202    1.5332    3.6084 H   0  0  0  0  0
    7.3076    2.9025    1.6159 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3 27  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 15  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
  9 11  1  0  0  0
 10 46  1  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916700

>  <PubChem CID>
44159530

>  <Formula>
C27H26F3NO5

>  <Molecular Weight>
501.502000

>  <IUPAC Name>
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN(CC1=C(C=CC(=C1)C(F)(F)F)C2=C(C=CC(=C2)CC(=O)O)OC)C(=O)OCC3=CC=CC=C3

>  <Isomeric SMILES>
CCN(CC1=C(C=CC(=C1)C(F)(F)F)C2=C(C=CC(=C2)CC(=O)O)OC)C(=O)OCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C27H26F3NO5/c1-3-31(26(34)36-17-18-7-5-4-6-8-18)16-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(32)33)9-12-24(23)35-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,32,33)

>  <InChI Key>
CUWBXEPNHLJYKS-UHFFFAOYSA-N

