
 CHEMBL348312

 58 62  0  0  0  0  0  0  0  0999 V2000
    5.8470    5.9928    3.5702 C   0  0  0  0  0
    5.2781    4.7943    2.8279 C   0  0  0  0  0
    5.8529    4.6886    1.4160 C   0  0  0  0  0
    5.2705    3.4892    0.6659 C   0  0  0  0  0
    5.8309    3.4058   -0.7173 C   0  0  0  0  0
    5.3333    4.0628   -1.7403 N   0  0  0  0  0
    6.1817    3.8439   -2.7922 C   0  0  0  0  0
    7.2486    3.0449   -2.4135 C   0  0  0  0  0
    6.9389    2.6762   -1.1055 N   0  0  0  0  0
    7.6563    1.7095   -0.2741 C   0  0  0  0  0
    7.0883    0.3136   -0.4398 C   0  0  0  0  0
    6.0833   -0.1525    0.4330 C   0  0  0  0  0
    5.4749   -1.4038    0.2033 C   0  0  0  0  0
    5.9131   -2.1544   -0.8759 C   0  0  0  0  0
    6.9423   -1.7704   -1.7275 C   0  0  0  0  0
    7.5208   -0.5173   -1.4873 C   0  0  0  0  0
    5.1859   -3.2954   -0.9825 O   0  0  0  0  0
    4.2863   -3.3061    0.0434 C   0  0  0  0  0
    4.4340   -2.1663    0.8210 C   0  0  0  0  0
    3.6515   -1.7961    2.0168 C   0  0  0  0  0
    2.4616   -1.2337    1.6786 F   0  0  0  0  0
    3.3703   -2.8593    2.8115 F   0  0  0  0  0
    4.2938   -0.8892    2.8004 F   0  0  0  0  0
    3.3588   -4.4371    0.0469 C   0  0  0  0  0
    1.9822   -4.1561    0.1686 C   0  0  0  0  0
    1.0261   -5.1725    0.1376 C   0  0  0  0  0
    1.4252   -6.4914   -0.0292 C   0  0  0  0  0
    2.7811   -6.7918   -0.1583 C   0  0  0  0  0
    3.7634   -5.7803   -0.1138 C   0  0  0  0  0
    5.1612   -6.1850   -0.2152 C   0  0  0  0  0
    5.5962   -7.2089   -0.9754 N   0  0  0  0  0
    6.9065   -7.1670   -0.6989 N   0  0  0  0  0
    7.2930   -6.2477    0.1904 N   0  0  0  0  0
    6.1764   -5.6130    0.5182 N   0  0  0  0  0
    8.4203    2.6534   -3.1429 C   0  0  0  0  0
    9.3522    1.9706   -2.7472 O   0  0  0  0  0
    8.4569    3.1529   -4.3917 O   0  0  0  0  0
    5.8564    4.5730   -4.3008 Cl  0  0  0  0  0
    5.4249    6.0498    4.5783 H   0  0  0  0  0
    5.6092    6.9256    3.0489 H   0  0  0  0  0
    6.9353    5.9175    3.6608 H   0  0  0  0  0
    4.1867    4.8852    2.7804 H   0  0  0  0  0
    5.5041    3.8814    3.3911 H   0  0  0  0  0
    6.9454    4.5992    1.4697 H   0  0  0  0  0
    5.6393    5.6118    0.8620 H   0  0  0  0  0
    4.1810    3.5963    0.5937 H   0  0  0  0  0
    5.4491    2.5759    1.2337 H   0  0  0  0  0
    7.5866    2.0369    0.7687 H   0  0  0  0  0
    8.7217    1.7394   -0.5132 H   0  0  0  0  0
    5.7539    0.4481    1.2746 H   0  0  0  0  0
    7.2631   -2.4047   -2.5451 H   0  0  0  0  0
    8.3226   -0.1955   -2.1493 H   0  0  0  0  0
    1.6313   -3.1301    0.2646 H   0  0  0  0  0
   -0.0294   -4.9288    0.2319 H   0  0  0  0  0
    0.6854   -7.2872   -0.0617 H   0  0  0  0  0
    3.0762   -7.8326   -0.2870 H   0  0  0  0  0
    7.5705   -7.8030   -1.1313 H   0  0  0  0  0
    9.3087    2.8379   -4.7555 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 34  2  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL348312

>  <PubChem CID>
18950843

>  <Formula>
C25H20ClF3N6O3

>  <Molecular Weight>
544.919000

>  <IUPAC Name>
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methyl]imidazole-4-carboxylic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3C(F)(F)F)C4=CC=CC=C4C5=NNN=N5)C(=O)O)Cl

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3C(F)(F)F)C4=CC=CC=C4C5=NNN=N5)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C25H20ClF3N6O3/c1-2-3-8-18-30-22(26)20(24(36)37)35(18)12-13-9-10-17-16(11-13)19(25(27,28)29)21(38-17)14-6-4-5-7-15(14)23-31-33-34-32-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,36,37)(H,31,32,33,34)

>  <InChI Key>
AIDXCJCBDCITNW-UHFFFAOYSA-N

