
 CHEMBL155008

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.5527   -0.7644    2.7838 C   0  0  0  0  0
    3.6321   -0.0923    1.4220 C   0  0  0  0  0
    4.4965    1.1667    1.4714 C   0  0  0  0  0
    4.5953    1.8345    0.0969 C   0  0  0  0  0
    5.4227    3.0707    0.1637 C   0  0  0  0  0
    4.9540    4.2783    0.4125 N   0  0  0  0  0
    6.0134    5.1432    0.4901 N   0  0  0  0  0
    7.1072    4.4486    0.2945 C   0  0  0  0  0
    6.7939    3.1425    0.0217 N   0  0  0  0  0
    7.7025    2.0482   -0.2821 C   0  0  0  0  0
    7.9884    1.9339   -1.7630 C   0  0  0  0  0
    8.9237    2.7735   -2.3763 C   0  0  0  0  0
    9.1335    2.7323   -3.7571 C   0  0  0  0  0
    8.4527    1.8183   -4.5766 C   0  0  0  0  0
    7.5690    0.9295   -3.9457 C   0  0  0  0  0
    7.3250    0.9975   -2.5652 C   0  0  0  0  0
    8.7049    1.7987   -6.0381 C   0  0  0  0  0
   10.0512    1.7644   -6.4756 C   0  0  0  0  0
   10.3954    1.7661   -7.8291 C   0  0  0  0  0
    9.3986    1.7855   -8.7922 C   0  0  0  0  0
    8.0627    1.8024   -8.3972 C   0  0  0  0  0
    7.6960    1.8183   -7.0327 C   0  0  0  0  0
    6.2691    1.8780   -6.7323 C   0  0  0  0  0
    5.3287    1.2125   -7.4314 N   0  0  0  0  0
    4.2254    1.6109   -6.7852 N   0  0  0  0  0
    4.4140    2.4553   -5.7686 N   0  0  0  0  0
    5.7244    2.6480   -5.7315 N   0  0  0  0  0
    8.7084    5.0849    0.3935 S   0  0  0  0  0
    8.5404    6.4744   -0.7708 C   0  0  0  0  0
    9.8897    7.0799   -1.0820 C   0  0  0  0  0
   10.6673    6.5887   -2.1427 C   0  0  0  0  0
   11.9286    7.1292   -2.4100 C   0  0  0  0  0
   12.4286    8.1668   -1.6168 C   0  0  0  0  0
   11.6610    8.6586   -0.5556 C   0  0  0  0  0
   10.4004    8.1175   -0.2897 C   0  0  0  0  0
   13.7603    8.7724   -1.8591 C   0  0  0  0  0
   14.3123    9.5938   -1.1527 O   0  0  0  0  0
   14.3330    8.3341   -2.9967 O   0  0  0  0  0
    2.9283   -1.6618    2.7282 H   0  0  0  0  0
    3.1155   -0.0920    3.5290 H   0  0  0  0  0
    4.5464   -1.0635    3.1321 H   0  0  0  0  0
    2.6202    0.1638    1.0873 H   0  0  0  0  0
    4.0463   -0.8005    0.6952 H   0  0  0  0  0
    5.4991    0.9087    1.8349 H   0  0  0  0  0
    4.0734    1.8735    2.1971 H   0  0  0  0  0
    3.5899    2.1043   -0.2493 H   0  0  0  0  0
    4.9957    1.1328   -0.6399 H   0  0  0  0  0
    7.2639    1.1198    0.0991 H   0  0  0  0  0
    8.6311    2.1911    0.2813 H   0  0  0  0  0
    9.5054    3.4804   -1.7941 H   0  0  0  0  0
    9.8405    3.4363   -4.1934 H   0  0  0  0  0
    7.0392    0.1791   -4.5290 H   0  0  0  0  0
    6.6067    0.3045   -2.1345 H   0  0  0  0  0
   10.8596    1.7307   -5.7455 H   0  0  0  0  0
   11.4419    1.7508   -8.1245 H   0  0  0  0  0
    9.6558    1.7878   -9.8480 H   0  0  0  0  0
    7.2921    1.8194   -9.1675 H   0  0  0  0  0
    3.2972    1.2930   -7.0499 H   0  0  0  0  0
    7.8751    7.2350   -0.3472 H   0  0  0  0  0
    8.0773    6.1247   -1.7010 H   0  0  0  0  0
   10.2953    5.7818   -2.7690 H   0  0  0  0  0
   12.5148    6.7288   -3.2345 H   0  0  0  0  0
   12.0407    9.4644    0.0697 H   0  0  0  0  0
    9.8200    8.5079    0.5445 H   0  0  0  0  0
   15.1771    8.8326   -3.0360 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
  8  9  1  0  0  0
  8 28  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 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 52  1  0  0  0
 16 53  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL155008

>  <PubChem CID>
10436877

>  <Formula>
C28H27N7O2S

>  <Molecular Weight>
525.631000

>  <IUPAC Name>
4-[[5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)SCC5=CC=C(C=C5)C(=O)O

>  <Isomeric SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)SCC5=CC=C(C=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H27N7O2S/c1-2-3-8-25-29-32-28(38-18-20-11-15-22(16-12-20)27(36)37)35(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-30-33-34-31-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,36,37)(H,30,31,33,34)

>  <InChI Key>
BPJXTVAXRBARAT-UHFFFAOYSA-N

