
 CHEMBL388510

 58 61  0  0  0  0  0  0  0  0999 V2000
    5.0813   -2.5526    0.6327 C   0  0  0  0  0
    4.5227   -1.2421    0.1640 C   0  0  0  0  0
    5.2706   -0.0616    0.2604 C   0  0  0  0  0
    4.7501    1.1631   -0.1918 C   0  0  0  0  0
    3.4366    1.2067   -0.6980 C   0  0  0  0  0
    2.6997    0.0235   -0.8162 C   0  0  0  0  0
    3.2375   -1.1899   -0.3833 C   0  0  0  0  0
    2.9500    2.4076   -1.1589 O   0  0  0  0  0
    1.6135    2.6871   -0.7312 C   0  0  0  0  0
    1.2275    4.0916   -1.1386 C   0  0  0  0  0
    0.7273    4.9994   -0.1914 C   0  0  0  0  0
    0.3168    6.2751   -0.5840 C   0  0  0  0  0
    0.4017    6.6425   -1.9215 C   0  0  0  0  0
    0.8925    5.7601   -2.8755 C   0  0  0  0  0
    1.3049    4.4851   -2.4852 C   0  0  0  0  0
   -0.0011    7.8639   -2.2967 F   0  0  0  0  0
    5.5808    2.3730   -0.1010 C   0  0  0  0  0
    5.4214    3.3775    0.8394 C   0  0  0  0  0
    6.4275    4.3320    0.6412 C   0  0  0  0  0
    7.1907    3.9230   -0.4344 C   0  0  0  0  0
    6.7341    2.6639   -0.8527 N   0  0  0  0  0
    7.3499    1.8310   -1.8510 C   0  0  0  0  0
    6.5944    0.9670   -2.6483 C   0  0  0  0  0
    7.1947    0.0802   -3.5595 C   0  0  0  0  0
    8.5722    0.1899   -3.8291 C   0  0  0  0  0
    9.3431    1.0561   -3.0242 C   0  0  0  0  0
    8.7347    1.8402   -2.0274 C   0  0  0  0  0
   10.8193    1.1483   -3.1746 C   0  0  0  0  0
   11.5793    0.2630   -3.5107 O   0  0  0  0  0
   11.2688    2.3926   -2.9205 O   0  0  0  0  0
    9.2090   -0.6297   -4.9231 C   0  0  0  0  0
    6.3499   -0.7423   -4.3292 N   0  0  0  0  0
    8.2543    4.7296   -1.1037 C   0  0  0  0  0
    6.1121   -2.4478    0.9856 H   0  0  0  0  0
    5.0807   -3.2773   -0.1881 H   0  0  0  0  0
    4.4783   -2.9437    1.4583 H   0  0  0  0  0
    6.2754   -0.0912    0.6784 H   0  0  0  0  0
    1.7139    0.0163   -1.2696 H   0  0  0  0  0
    2.6472   -2.0985   -0.4829 H   0  0  0  0  0
    1.5407    2.5756    0.3582 H   0  0  0  0  0
    0.8965    2.0084   -1.2078 H   0  0  0  0  0
    0.6511    4.7188    0.8567 H   0  0  0  0  0
   -0.0711    6.9818    0.1424 H   0  0  0  0  0
    0.9497    6.0678   -3.9144 H   0  0  0  0  0
    1.6885    3.7945   -3.2340 H   0  0  0  0  0
    4.6397    3.4105    1.5874 H   0  0  0  0  0
    6.5562    5.2583    1.1872 H   0  0  0  0  0
    5.5105    0.9762   -2.5974 H   0  0  0  0  0
    9.3739    2.4274   -1.3757 H   0  0  0  0  0
   12.2315    2.3348   -3.0961 H   0  0  0  0  0
    9.5864   -1.5727   -4.5159 H   0  0  0  0  0
   10.0254   -0.0877   -5.4098 H   0  0  0  0  0
    8.5025   -0.8525   -5.7290 H   0  0  0  0  0
    6.8014   -1.5906   -4.6570 H   0  0  0  0  0
    5.4744   -0.9565   -3.8575 H   0  0  0  0  0
    9.2382    4.5055   -0.6808 H   0  0  0  0  0
    8.0724    5.7988   -0.9448 H   0  0  0  0  0
    8.2720    4.5724   -2.1859 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  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 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 49  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 50  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL388510

>  <PubChem CID>
9980905

>  <Formula>
C27H25FN2O3

>  <Molecular Weight>
444.506000

>  <IUPAC Name>
3-amino-5-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-5-methylpyrrol-1-yl]-2-methylbenzoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C=C1)OCC2=CC=C(C=C2)F)C3=CC=C(N3C4=CC(=C(C(=C4)C(=O)O)C)N)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)OCC2=CC=C(C=C2)F)C3=CC=C(N3C4=CC(=C(C(=C4)C(=O)O)C)N)C

>  <InChI Std. ID>
InChI=1S/C27H25FN2O3/c1-16-4-11-26(33-15-19-6-8-20(28)9-7-19)23(12-16)25-10-5-17(2)30(25)21-13-22(27(31)32)18(3)24(29)14-21/h4-14H,15,29H2,1-3H3,(H,31,32)

>  <InChI Key>
BTXOWLVLHSEQDY-UHFFFAOYSA-N

