
 CHEMBL1516117

 49 51  0  0  0  0  0  0  0  0999 V2000
    8.7168   -0.9043   -6.1687 C   0  0  0  0  0
    7.2105   -0.8922   -5.9698 C   0  0  0  0  0
    6.8670   -1.1472   -4.6040 O   0  0  0  0  0
    6.4698   -0.0491   -3.8755 C   0  0  0  0  0
    7.0792    1.2067   -3.9937 C   0  0  0  0  0
    6.6470    2.2785   -3.2136 C   0  0  0  0  0
    5.6271    2.0954   -2.2889 C   0  0  0  0  0
    5.0204    0.8469   -2.1608 C   0  0  0  0  0
    5.4157   -0.2316   -2.9635 C   0  0  0  0  0
    4.7625   -1.4880   -2.9260 N   0  0  0  0  0
    3.5159   -1.7361   -2.3810 C   0  0  0  0  0
    2.8061   -0.9386   -1.7786 O   0  0  0  0  0
    2.9904   -3.1648   -2.6151 C   0  0  0  0  0
    3.8320   -4.0506   -2.7825 O   0  0  0  0  0
    1.5391   -3.4169   -2.6255 C   0  0  0  0  0
    0.8890   -4.6416   -2.4810 C   0  0  0  0  0
   -0.4922   -4.4125   -2.3731 N   0  0  0  0  0
   -0.7135   -3.0693   -2.6817 C   0  0  0  0  0
    0.5160   -2.4582   -2.8199 C   0  0  0  0  0
   -2.0298   -2.3693   -2.7088 C   0  0  0  0  0
   -1.4837   -5.3622   -1.9518 C   0  0  0  0  0
   -2.7826   -5.3410   -2.4808 C   0  0  0  0  0
   -3.7555   -6.2305   -2.0138 C   0  0  0  0  0
   -3.4270   -7.1555   -1.0321 C   0  0  0  0  0
   -2.1441   -7.2055   -0.5043 C   0  0  0  0  0
   -1.1741   -6.3041   -0.9568 C   0  0  0  0  0
   -4.3596   -8.0077   -0.5876 F   0  0  0  0  0
    1.5129   -6.0023   -2.4705 C   0  0  0  0  0
    8.9676   -0.7005   -7.2123 H   0  0  0  0  0
    9.1334   -1.8779   -5.8904 H   0  0  0  0  0
    9.2188   -0.1607   -5.5405 H   0  0  0  0  0
    6.7773   -1.7097   -6.5568 H   0  0  0  0  0
    6.7585    0.0319   -6.3528 H   0  0  0  0  0
    7.8962    1.3796   -4.6846 H   0  0  0  0  0
    7.1150    3.2560   -3.3198 H   0  0  0  0  0
    5.2975    2.9214   -1.6631 H   0  0  0  0  0
    4.2419    0.7438   -1.4087 H   0  0  0  0  0
    5.2007   -2.2382   -3.4564 H   0  0  0  0  0
    0.6493   -1.3972   -3.0038 H   0  0  0  0  0
   -1.8860   -1.2835   -2.6658 H   0  0  0  0  0
   -2.6542   -2.6374   -1.8509 H   0  0  0  0  0
   -2.5636   -2.5792   -3.6407 H   0  0  0  0  0
   -3.0620   -4.6675   -3.2850 H   0  0  0  0  0
   -4.7628   -6.2103   -2.4145 H   0  0  0  0  0
   -1.9096   -7.9314    0.2668 H   0  0  0  0  0
   -0.1992   -6.3270   -0.4790 H   0  0  0  0  0
    0.8107   -6.7836   -2.7756 H   0  0  0  0  0
    1.9068   -6.2375   -1.4767 H   0  0  0  0  0
    2.3414   -6.0514   -3.1829 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  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1516117

>  <PubChem CID>
16017003

>  <Formula>
C22H21FN2O3

>  <Molecular Weight>
380.419000

>  <IUPAC Name>
N-(2-ethoxyphenyl)-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC=CC=C1NC(=O)C(=O)C2=C(N(C(=C2)C)C3=CC=C(C=C3)F)C

>  <Isomeric SMILES>
CCOC1=CC=CC=C1NC(=O)C(=O)C2=C(N(C(=C2)C)C3=CC=C(C=C3)F)C

>  <InChI Std. ID>
InChI=1S/C22H21FN2O3/c1-4-28-20-8-6-5-7-19(20)24-22(27)21(26)18-13-14(2)25(15(18)3)17-11-9-16(23)10-12-17/h5-13H,4H2,1-3H3,(H,24,27)

>  <InChI Key>
AEEOIOSJFZVOLW-UHFFFAOYSA-N

