
 CHEMBL303264

 53 57  0  0  0  0  0  0  0  0999 V2000
    7.7310    1.9029    3.4427 C   0  0  0  0  0
    6.3066    1.3843    3.3672 C   0  0  0  0  0
    5.5316    2.1935    2.4818 O   0  0  0  0  0
    5.4885    1.7773    1.2178 C   0  0  0  0  0
    6.1892    0.7911    0.7085 N   0  0  0  0  0
    5.7975    0.7134   -0.6020 C   0  0  0  0  0
    4.8471    1.6869   -0.9053 C   0  0  0  0  0
    4.6763    2.3653    0.2807 N   0  0  0  0  0
    3.8424    3.5339    0.5057 C   0  0  0  0  0
    2.4441    3.1565    0.9254 C   0  0  0  0  0
    2.1870    2.7287    2.2340 C   0  0  0  0  0
    0.9049    2.3247    2.6124 C   0  0  0  0  0
   -0.1612    2.3471    1.7005 C   0  0  0  0  0
    0.0932    2.8161    0.4027 C   0  0  0  0  0
    1.3808    3.2052    0.0154 C   0  0  0  0  0
   -1.5043    1.8939    2.1138 C   0  0  0  0  0
   -2.1359    2.5784    3.1768 C   0  0  0  0  0
   -3.4043    2.2171    3.6335 C   0  0  0  0  0
   -4.0802    1.1653    3.0316 C   0  0  0  0  0
   -3.4848    0.4761    1.9756 C   0  0  0  0  0
   -2.1979    0.8178    1.5085 C   0  0  0  0  0
   -1.6369    0.0167    0.4235 C   0  0  0  0  0
   -2.3705   -0.5141   -0.5751 N   0  0  0  0  0
   -1.4088   -1.1395   -1.2681 N   0  0  0  0  0
   -0.1730   -1.0535   -0.7710 N   0  0  0  0  0
   -0.3065   -0.3202    0.3249 N   0  0  0  0  0
    4.2823    1.8151   -2.1809 C   0  0  0  0  0
    4.7068    0.9097   -3.1702 C   0  0  0  0  0
    5.6674   -0.0697   -2.8837 C   0  0  0  0  0
    6.2214   -0.1757   -1.6007 C   0  0  0  0  0
    4.0995    1.0307   -4.5183 C   0  0  0  0  0
    3.2658    1.8540   -4.8556 O   0  0  0  0  0
    4.5635    0.1153   -5.3895 O   0  0  0  0  0
    8.3222    1.3104    4.1464 H   0  0  0  0  0
    7.7393    2.9482    3.7689 H   0  0  0  0  0
    8.2155    1.8708    2.4619 H   0  0  0  0  0
    5.8456    1.4680    4.3578 H   0  0  0  0  0
    6.2757    0.3201    3.1016 H   0  0  0  0  0
    3.8347    4.1255   -0.4171 H   0  0  0  0  0
    4.3175    4.1600    1.2699 H   0  0  0  0  0
    2.9867    2.6849    2.9701 H   0  0  0  0  0
    0.7473    1.9681    3.6286 H   0  0  0  0  0
   -0.7103    2.8602   -0.3299 H   0  0  0  0  0
    1.5407    3.5332   -1.0093 H   0  0  0  0  0
   -1.6311    3.4164    3.6563 H   0  0  0  0  0
   -3.8609    2.7609    4.4566 H   0  0  0  0  0
   -5.0679    0.8767    3.3815 H   0  0  0  0  0
   -4.0277   -0.3503    1.5185 H   0  0  0  0  0
   -1.6044   -1.6546   -2.1216 H   0  0  0  0  0
    3.5345    2.5715   -2.4006 H   0  0  0  0  0
    5.9953   -0.7661   -3.6520 H   0  0  0  0  0
    6.9618   -0.9341   -1.3720 H   0  0  0  0  0
    4.0818    0.3144   -6.2200 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
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6 30  1  0  0  0
  6  7  2  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 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  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 49  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303264

>  <PubChem CID>
15654718

>  <Formula>
C24H20N6O3

>  <Molecular Weight>
440.463000

>  <IUPAC Name>
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C=C(C=C2)C(=O)O

>  <Isomeric SMILES>
CCOC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C=C(C=C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-12-11-17(23(31)32)13-21(20)30(24)14-15-7-9-16(10-8-15)18-5-3-4-6-19(18)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

>  <InChI Key>
AQDWXPCSGHBQDB-UHFFFAOYSA-N

