
 CHEMBL388243

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.2852    0.1015   -0.6709 C   0  0  0  0  0
    2.7487   -0.1616   -0.5359 C   0  0  0  0  0
    3.7087    0.8202   -0.4417 C   0  0  0  0  0
    4.9376    0.1909   -0.2408 C   0  0  0  0  0
    4.7640   -1.1856   -0.2383 C   0  0  0  0  0
    3.3697   -1.4131   -0.3743 N   0  0  0  0  0
    2.6764   -2.6758   -0.3062 C   0  0  0  0  0
    1.5252   -2.8983   -1.0774 C   0  0  0  0  0
    0.8031   -4.0946   -0.9701 C   0  0  0  0  0
    1.2743   -5.1163   -0.1417 C   0  0  0  0  0
    2.4516   -4.9407    0.5998 C   0  0  0  0  0
    3.1235   -3.7026    0.5393 C   0  0  0  0  0
    3.0083   -6.0641    1.4418 C   0  0  0  0  0
    4.2359   -6.4681    1.0125 F   0  0  0  0  0
    3.1621   -5.7149    2.7474 F   0  0  0  0  0
    2.2296   -7.1818    1.4415 F   0  0  0  0  0
   -0.4672   -4.3145   -1.7063 C   0  0  0  0  0
   -1.2084   -5.2700   -1.5726 O   0  0  0  0  0
   -0.7515   -3.3230   -2.5681 O   0  0  0  0  0
    5.8548   -2.1988   -0.1771 C   0  0  0  0  0
    6.9946   -2.0507    0.6545 C   0  0  0  0  0
    7.9120   -3.1024    0.8020 C   0  0  0  0  0
    7.7915   -4.2546    0.0322 C   0  0  0  0  0
    6.7562   -4.3514   -0.8891 C   0  0  0  0  0
    5.8047   -3.3344   -1.0016 C   0  0  0  0  0
    6.6173   -5.8884   -1.9792 Br  0  0  0  0  0
    7.1925   -0.8792    1.3468 O   0  0  0  0  0
    8.4791   -0.2609    1.1339 C   0  0  0  0  0
    8.5791    0.4851   -0.1792 C   0  0  0  0  0
    8.3693    1.8692   -0.2273 C   0  0  0  0  0
    8.4007    2.5709   -1.4276 C   0  0  0  0  0
    8.6527    1.8799   -2.6042 C   0  0  0  0  0
    8.8791    0.5069   -2.5912 C   0  0  0  0  0
    8.8461   -0.1898   -1.3824 C   0  0  0  0  0
    8.6774    2.5416   -3.7665 F   0  0  0  0  0
    8.1101    2.5441    0.9015 F   0  0  0  0  0
    1.0617    1.1438   -0.4154 H   0  0  0  0  0
    0.6892   -0.5213    0.0010 H   0  0  0  0  0
    0.9603   -0.0399   -1.7065 H   0  0  0  0  0
    3.5310    1.8873   -0.4908 H   0  0  0  0  0
    5.8764    0.7057   -0.1307 H   0  0  0  0  0
    1.1857   -2.1603   -1.7958 H   0  0  0  0  0
    0.7239   -6.0559   -0.0801 H   0  0  0  0  0
    3.9915   -3.5584    1.1819 H   0  0  0  0  0
   -1.6015   -3.5975   -2.9735 H   0  0  0  0  0
    8.7254   -3.0338    1.5200 H   0  0  0  0  0
    8.5143   -5.0587    0.1482 H   0  0  0  0  0
    5.0054   -3.4417   -1.7336 H   0  0  0  0  0
    9.3119   -0.9674    1.2275 H   0  0  0  0  0
    8.6194    0.4444    1.9619 H   0  0  0  0  0
    8.2216    3.6392   -1.4466 H   0  0  0  0  0
    9.0700   -0.0124   -3.5266 H   0  0  0  0  0
    9.0139   -1.2646   -1.3891 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
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 17 18  2  0  0  0
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 28 50  1  0  0  0
 29 30  2  0  0  0
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 30 31  1  0  0  0
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 34 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL388243

>  <PubChem CID>
44430697

>  <Formula>
C26H17BrF5NO3

>  <Molecular Weight>
566.322000

>  <IUPAC Name>
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(trifluoromethyl)benzoic acid

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(N1C2=CC(=CC(=C2)C(F)(F)F)C(=O)O)C3=C(C=CC(=C3)Br)OCC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
CC1=CC=C(N1C2=CC(=CC(=C2)C(F)(F)F)C(=O)O)C3=C(C=CC(=C3)Br)OCC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C26H17BrF5NO3/c1-14-2-6-23(33(14)20-9-16(25(34)35)8-17(10-20)26(30,31)32)21-11-18(27)4-7-24(21)36-13-15-3-5-19(28)12-22(15)29/h2-12H,13H2,1H3,(H,34,35)

>  <InChI Key>
AEDRARUZMOPETM-UHFFFAOYSA-N

