
 CHEMBL315469

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.6324   -0.2268    3.4392 C   0  0  0  0  0
    3.5698    0.3125    2.0192 C   0  0  0  0  0
    4.3927    1.5900    1.8704 C   0  0  0  0  0
    4.3087    2.1475    0.4503 C   0  0  0  0  0
    5.0906    3.4253    0.3583 C   0  0  0  0  0
    4.5427    4.5848    0.5667 N   0  0  0  0  0
    5.5842    5.4783    0.4458 N   0  0  0  0  0
    6.7627    4.7934    0.1364 C   0  0  0  0  0
    7.8672    5.2632   -0.0867 O   0  0  0  0  0
    6.4130    3.4641    0.1071 N   0  0  0  0  0
    7.3121    2.4066   -0.3071 C   0  0  0  0  0
    7.2038    2.0959   -1.7856 C   0  0  0  0  0
    7.4096    3.0953   -2.7465 C   0  0  0  0  0
    7.2888    2.8128   -4.1095 C   0  0  0  0  0
    6.9750    1.5213   -4.5554 C   0  0  0  0  0
    6.8043    0.5146   -3.5930 C   0  0  0  0  0
    6.9129    0.7979   -2.2257 C   0  0  0  0  0
    6.8589    1.2382   -5.9981 C   0  0  0  0  0
    8.0215    1.3728   -6.7898 C   0  0  0  0  0
    8.0113    1.1120   -8.1605 C   0  0  0  0  0
    6.8363    0.7022   -8.7749 C   0  0  0  0  0
    5.6742    0.5593   -8.0170 C   0  0  0  0  0
    5.6609    0.8300   -6.6318 C   0  0  0  0  0
    4.3898    0.6912   -5.9229 C   0  0  0  0  0
    3.4255   -0.1833   -6.2748 N   0  0  0  0  0
    2.4969    0.1032   -5.3526 N   0  0  0  0  0
    2.8050    1.0708   -4.4862 N   0  0  0  0  0
    4.0163    1.4668   -4.8490 N   0  0  0  0  0
    5.3389    6.9040    0.3083 C   0  0  0  0  0
    6.4321    7.7869    0.8931 C   0  0  0  0  0
    5.1437    7.1925   -1.1740 C   0  0  0  0  0
    5.9198    6.9546   -2.0864 O   0  0  0  0  0
    3.9407    7.7421   -1.4499 O   0  0  0  0  0
    3.0396   -1.1427    3.5237 H   0  0  0  0  0
    3.2346    0.5020    4.1535 H   0  0  0  0  0
    4.6629   -0.4608    3.7255 H   0  0  0  0  0
    2.5239    0.5097    1.7561 H   0  0  0  0  0
    3.9410   -0.4516    1.3262 H   0  0  0  0  0
    5.4386    1.3901    2.1331 H   0  0  0  0  0
    4.0339    2.3444    2.5823 H   0  0  0  0  0
    3.2656    2.3596    0.1872 H   0  0  0  0  0
    4.6882    1.4170   -0.2707 H   0  0  0  0  0
    7.0806    1.5141    0.2830 H   0  0  0  0  0
    8.3460    2.6964   -0.0828 H   0  0  0  0  0
    7.6580    4.1136   -2.4508 H   0  0  0  0  0
    7.4326    3.6204   -4.8250 H   0  0  0  0  0
    6.5743   -0.5025   -3.9045 H   0  0  0  0  0
    6.7584   -0.0083   -1.5123 H   0  0  0  0  0
    8.9582    1.6814   -6.3260 H   0  0  0  0  0
    8.9222    1.2273   -8.7427 H   0  0  0  0  0
    6.8194    0.4963   -9.8419 H   0  0  0  0  0
    4.7605    0.2437   -8.5193 H   0  0  0  0  0
    1.6064   -0.3838   -5.3122 H   0  0  0  0  0
    4.4024    7.1154    0.8389 H   0  0  0  0  0
    7.3677    7.7157    0.3290 H   0  0  0  0  0
    6.6410    7.5139    1.9326 H   0  0  0  0  0
    6.1267    8.8386    0.8693 H   0  0  0  0  0
    3.9182    7.7593   -2.4312 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  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL315469

>  <PubChem CID>
14956788

>  <Formula>
C23H25N7O3

>  <Molecular Weight>
447.499000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C23H25N7O3/c1-3-4-9-20-26-30(15(2)22(31)32)23(33)29(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)21-24-27-28-25-21/h5-8,10-13,15H,3-4,9,14H2,1-2H3,(H,31,32)(H,24,25,27,28)

>  <InChI Key>
AXEIUUWKJNJHAE-UHFFFAOYSA-N

