
 CHEMBL441649

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.5157    0.0812    4.4110 C   0  0  0  0  0
    4.3630    0.5266    3.2310 C   0  0  0  0  0
    3.5277    0.6845    1.9585 C   0  0  0  0  0
    4.3871    1.1522    0.8288 C   0  0  0  0  0
    4.6865    2.4149    0.6196 N   0  0  0  0  0
    5.5940    2.4378   -0.4228 C   0  0  0  0  0
    5.9270    1.1378   -0.7892 C   0  0  0  0  0
    5.0107    0.3462   -0.1050 N   0  0  0  0  0
    4.7963   -1.0902   -0.2761 C   0  0  0  0  0
    3.7319   -1.3730   -1.3137 C   0  0  0  0  0
    4.0597   -1.4294   -2.6728 C   0  0  0  0  0
    3.0688   -1.5695   -3.6479 C   0  0  0  0  0
    1.7145   -1.6822   -3.3017 C   0  0  0  0  0
    1.3970   -1.7077   -1.9358 C   0  0  0  0  0
    2.3874   -1.5404   -0.9566 C   0  0  0  0  0
    0.6822   -1.7566   -4.3599 C   0  0  0  0  0
    0.8158   -2.7569   -5.3510 C   0  0  0  0  0
   -0.0881   -2.8756   -6.4087 C   0  0  0  0  0
   -1.1635   -2.0040   -6.4982 C   0  0  0  0  0
   -1.3325   -1.0176   -5.5281 C   0  0  0  0  0
   -0.4204   -0.8719   -4.4602 C   0  0  0  0  0
   -0.6603    0.2214   -3.5223 C   0  0  0  0  0
   -1.8874    0.6087   -3.1205 N   0  0  0  0  0
   -1.5603    1.6212   -2.3054 N   0  0  0  0  0
   -0.2573    1.8850   -2.1875 N   0  0  0  0  0
    0.3338    1.0006   -2.9779 N   0  0  0  0  0
    6.9695    0.6776   -1.6599 C   0  0  0  0  0
    7.0899   -0.4175   -2.1859 O   0  0  0  0  0
    7.9654    1.5795   -1.7682 O   0  0  0  0  0
    6.0843    3.6845   -1.0026 C   0  0  0  0  0
    6.5055    3.8396   -2.1423 O   0  0  0  0  0
    6.0044    4.7565   -0.1771 O   0  0  0  0  0
    4.1373   -0.0150    5.3068 H   0  0  0  0  0
    3.0497   -0.8894    4.2147 H   0  0  0  0  0
    2.7253    0.8080    4.6231 H   0  0  0  0  0
    5.1645   -0.2042    3.0667 H   0  0  0  0  0
    4.8505    1.4777    3.4801 H   0  0  0  0  0
    2.7398    1.4292    2.1282 H   0  0  0  0  0
    3.0177   -0.2520    1.7236 H   0  0  0  0  0
    4.5187   -1.5179    0.6929 H   0  0  0  0  0
    5.7459   -1.5636   -0.5405 H   0  0  0  0  0
    5.0902   -1.3410   -3.0040 H   0  0  0  0  0
    3.3684   -1.5585   -4.6946 H   0  0  0  0  0
    0.3623   -1.8189   -1.6173 H   0  0  0  0  0
    2.0809   -1.5224    0.0857 H   0  0  0  0  0
    1.6458   -3.4611   -5.3018 H   0  0  0  0  0
    0.0533   -3.6478   -7.1607 H   0  0  0  0  0
   -1.8688   -2.0851   -7.3209 H   0  0  0  0  0
   -2.1792   -0.3380   -5.6163 H   0  0  0  0  0
   -2.2603    2.1614   -1.8049 H   0  0  0  0  0
    8.5954    1.1640   -2.3898 H   0  0  0  0  0
    6.3283    5.4883   -0.7359 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 27  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
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 51  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL441649

>  <PubChem CID>
9867446

>  <Formula>
C22H20N6O4

>  <Molecular Weight>
432.440000

>  <IUPAC Name>
2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4,5-dicarboxylic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(=O)O

>  <Isomeric SMILES>
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H20N6O4/c1-2-5-17-23-18(21(29)30)19(22(31)32)28(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20-24-26-27-25-20/h3-4,6-11H,2,5,12H2,1H3,(H,29,30)(H,31,32)(H,24,25,26,27)

>  <InChI Key>
GSUQFFAIQCAYST-UHFFFAOYSA-N

