
 CHEMBL304772

 56 60  0  0  0  0  0  0  0  0999 V2000
    7.0833    2.8637    6.0601 C   0  0  0  0  0
    6.6403    2.2594    4.7361 C   0  0  0  0  0
    6.5103    3.3239    3.6479 C   0  0  0  0  0
    6.1382    2.5135    2.0610 S   0  0  0  0  0
    6.2362    3.8743    0.9936 C   0  0  0  0  0
    5.5783    4.9918    1.1788 N   0  0  0  0  0
    5.7881    5.7153    0.0381 C   0  0  0  0  0
    5.2790    6.9834   -0.2887 C   0  0  0  0  0
    5.5254    7.5146   -1.5561 C   0  0  0  0  0
    6.2593    6.7873   -2.4888 C   0  0  0  0  0
    6.8144    5.5332   -2.1657 C   0  0  0  0  0
    6.5854    5.0168   -0.8756 C   0  0  0  0  0
    6.9929    3.8996   -0.1595 N   0  0  0  0  0
    8.1495    3.0464   -0.4319 C   0  0  0  0  0
    9.3499    3.5300    0.3582 C   0  0  0  0  0
    9.5972    3.0332    1.6399 C   0  0  0  0  0
   10.4955    3.6802    2.4899 C   0  0  0  0  0
   11.2282    4.8041    2.0703 C   0  0  0  0  0
   11.1040    5.1783    0.7238 C   0  0  0  0  0
   10.1564    4.5724   -0.1139 C   0  0  0  0  0
   12.0479    5.5618    3.0520 C   0  0  0  0  0
   12.8749    4.8277    3.9374 C   0  0  0  0  0
   13.6105    5.4404    4.9544 C   0  0  0  0  0
   13.5612    6.8169    5.1075 C   0  0  0  0  0
   12.7840    7.5749    4.2350 C   0  0  0  0  0
   12.0192    6.9725    3.2100 C   0  0  0  0  0
   11.2217    7.8742    2.3819 C   0  0  0  0  0
   11.6625    9.0750    1.9559 N   0  0  0  0  0
   10.5901    9.4949    1.2738 N   0  0  0  0  0
    9.5479    8.6609    1.2433 N   0  0  0  0  0
    9.9316    7.6232    1.9747 N   0  0  0  0  0
    7.4862    4.7506   -3.2213 C   0  0  0  0  0
    7.2389    3.5830   -3.4545 O   0  0  0  0  0
    8.4223    5.4713   -3.8707 O   0  0  0  0  0
    7.1364    2.0869    6.8300 H   0  0  0  0  0
    6.3808    3.6313    6.3989 H   0  0  0  0  0
    8.0755    3.3176    5.9702 H   0  0  0  0  0
    5.6791    1.7517    4.8825 H   0  0  0  0  0
    7.3730    1.4964    4.4445 H   0  0  0  0  0
    7.4463    3.8849    3.5586 H   0  0  0  0  0
    5.7126    4.0307    3.8983 H   0  0  0  0  0
    4.6773    7.5221    0.4363 H   0  0  0  0  0
    5.1050    8.4823   -1.8218 H   0  0  0  0  0
    6.3637    7.1899   -3.4963 H   0  0  0  0  0
    8.3855    3.0592   -1.4934 H   0  0  0  0  0
    7.8883    2.0122   -0.1855 H   0  0  0  0  0
    9.0377    2.1852    2.0257 H   0  0  0  0  0
   10.5705    3.3242    3.5159 H   0  0  0  0  0
   11.6923    6.0025    0.3261 H   0  0  0  0  0
   10.0231    4.9613   -1.1204 H   0  0  0  0  0
   12.9449    3.7444    3.8439 H   0  0  0  0  0
   14.2151    4.8377    5.6273 H   0  0  0  0  0
   14.1224    7.3030    5.9006 H   0  0  0  0  0
   12.7579    8.6563    4.3683 H   0  0  0  0  0
   10.5681   10.3957    0.8037 H   0  0  0  0  0
    8.5658    6.3702   -3.5229 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304772

>  <PubChem CID>
15654764

>  <Formula>
C25H22N6O2S

>  <Molecular Weight>
470.551000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCSC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <Isomeric SMILES>
CCCSC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H22N6O2S/c1-2-14-34-25-26-21-9-5-8-20(24(32)33)22(21)31(25)15-16-10-12-17(13-11-16)18-6-3-4-7-19(18)23-27-29-30-28-23/h3-13H,2,14-15H2,1H3,(H,32,33)(H,27,28,29,30)

>  <InChI Key>
GHZXQTZRKKTJBP-UHFFFAOYSA-N

