
 CHEMBL256793

 51 52  0  0  0  0  0  0  0  0999 V2000
    4.3280    0.2797   -2.7687 C   0  0  0  0  0
    3.7720    0.8412   -1.4652 C   0  0  0  0  0
    2.4705    0.1708   -0.9613 C   0  0  0  0  0
    2.6963   -1.3261   -0.6560 C   0  0  0  0  0
    1.4561   -2.0968   -0.2163 C   0  0  0  0  0
    2.0037    0.9210    0.3214 C   0  0  0  0  0
    2.7787    1.4218    1.1329 O   0  0  0  0  0
    0.6347    0.9519    0.4853 N   0  0  0  0  0
    0.0431    1.4545    1.7043 C   0  0  0  0  0
   -1.4498    1.2863    1.7343 C   0  0  0  0  0
   -2.0185    0.0160    1.6908 C   0  0  0  0  0
   -3.4005   -0.1684    1.6968 C   0  0  0  0  0
   -4.2860    0.9202    1.7841 C   0  0  0  0  0
   -3.7042    2.1973    1.8871 C   0  0  0  0  0
   -2.3115    2.3820    1.8414 C   0  0  0  0  0
   -5.7583    0.6965    1.7643 C   0  0  0  0  0
   -6.6818    1.5118    1.0688 C   0  0  0  0  0
   -8.0500    1.2130    1.0607 C   0  0  0  0  0
   -8.5425    0.0945    1.7221 C   0  0  0  0  0
   -7.6646   -0.7254    2.4180 C   0  0  0  0  0
   -6.2982   -0.4202    2.4467 C   0  0  0  0  0
   -8.9145    1.9818    0.3831 F   0  0  0  0  0
   -6.2874    2.6903    0.2936 C   0  0  0  0  0
   -6.5281    3.8379    0.6280 O   0  0  0  0  0
   -5.6215    2.2666   -0.8026 O   0  0  0  0  0
   -5.1403    3.3012   -1.6654 C   0  0  0  0  0
   -1.2312   -1.0670    1.6276 F   0  0  0  0  0
    1.4657    0.2757   -1.9798 O   0  0  0  0  0
    5.1857    0.8781   -3.0937 H   0  0  0  0  0
    3.5819    0.3017   -3.5682 H   0  0  0  0  0
    4.6793   -0.7488   -2.6463 H   0  0  0  0  0
    3.5785    1.9097   -1.6255 H   0  0  0  0  0
    4.5516    0.7780   -0.6954 H   0  0  0  0  0
    3.4705   -1.4386    0.1126 H   0  0  0  0  0
    3.0598   -1.8304   -1.5590 H   0  0  0  0  0
    1.1040   -1.7613    0.7624 H   0  0  0  0  0
    1.6939   -3.1624   -0.1287 H   0  0  0  0  0
    0.6411   -1.9969   -0.9395 H   0  0  0  0  0
    0.0831    0.3822   -0.1496 H   0  0  0  0  0
    0.3217    2.5116    1.7915 H   0  0  0  0  0
    0.4931    0.9341    2.5584 H   0  0  0  0  0
   -3.7658   -1.1892    1.6199 H   0  0  0  0  0
   -4.3241    3.0855    2.0051 H   0  0  0  0  0
   -1.9134    3.3940    1.8971 H   0  0  0  0  0
   -9.6043   -0.1298    1.6847 H   0  0  0  0  0
   -8.0357   -1.6066    2.9376 H   0  0  0  0  0
   -5.6485   -1.0816    3.0196 H   0  0  0  0  0
   -5.7278    4.2221   -1.5975 H   0  0  0  0  0
   -5.2005    2.9334   -2.6926 H   0  0  0  0  0
   -4.0925    3.5068   -1.4278 H   0  0  0  0  0
    1.4044    1.2179   -2.2193 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3 28  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL256793

>  <PubChem CID>
44455227

>  <Formula>
C21H23F2NO4

>  <Molecular Weight>
391.415000

>  <IUPAC Name>
methyl 2-[4-[[(2-ethyl-2-hydroxybutanoyl)amino]methyl]-3-fluorophenyl]-6-fluorobenzoate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(CC)(C(=O)NCC1=C(C=C(C=C1)C2=C(C(=CC=C2)F)C(=O)OC)F)O

>  <Isomeric SMILES>
CCC(CC)(C(=O)NCC1=C(C=C(C=C1)C2=C(C(=CC=C2)F)C(=O)OC)F)O

>  <InChI Std. ID>
InChI=1S/C21H23F2NO4/c1-4-21(27,5-2)20(26)24-12-14-10-9-13(11-17(14)23)15-7-6-8-16(22)18(15)19(25)28-3/h6-11,27H,4-5,12H2,1-3H3,(H,24,26)

>  <InChI Key>
BRSJKNBMTBOEAF-UHFFFAOYSA-N

