
 CHEMBL69236

 56 60  0  0  0  0  0  0  0  0999 V2000
   13.4672    4.0616   -1.9361 C   0  0  0  0  0
   13.7423    2.5808   -1.7393 C   0  0  0  0  0
   13.6617    2.0796    0.0139 S   0  0  0  0  0
   11.8947    2.3615    0.3831 C   0  0  0  0  0
   10.9485    1.5669   -0.4683 C   0  0  0  0  0
   11.2035    0.3721   -0.9601 N   0  0  0  0  0
   10.1342    0.0440   -1.7406 C   0  0  0  0  0
    9.9616   -1.1239   -2.5024 C   0  0  0  0  0
    8.8186   -1.2665   -3.2838 C   0  0  0  0  0
    7.8801   -0.2420   -3.3293 C   0  0  0  0  0
    8.0356    0.9455   -2.5796 C   0  0  0  0  0
    9.1720    1.0573   -1.7449 C   0  0  0  0  0
    9.6546    1.9604   -0.8065 N   0  0  0  0  0
    8.9702    3.1220   -0.2448 C   0  0  0  0  0
    7.8906    2.7816    0.7610 C   0  0  0  0  0
    8.1996    2.3551    2.0586 C   0  0  0  0  0
    7.1905    2.1435    3.0160 C   0  0  0  0  0
    5.8372    2.3801    2.7289 C   0  0  0  0  0
    5.5441    2.7851    1.4137 C   0  0  0  0  0
    6.5438    2.9789    0.4495 C   0  0  0  0  0
    4.7367    2.2152    3.7324 C   0  0  0  0  0
    3.5289    1.6068    3.2963 C   0  0  0  0  0
    2.4262    1.4238    4.1361 C   0  0  0  0  0
    2.4954    1.8198    5.4590 C   0  0  0  0  0
    3.6679    2.4019    5.9343 C   0  0  0  0  0
    4.7874    2.6162    5.0917 C   0  0  0  0  0
    5.9318    3.2732    5.7167 C   0  0  0  0  0
    6.3547    2.9966    6.9647 N   0  0  0  0  0
    7.3705    3.8683    7.0683 N   0  0  0  0  0
    7.5890    4.6447    6.0046 N   0  0  0  0  0
    6.6582    4.2836    5.1306 N   0  0  0  0  0
    7.0867    2.0433   -2.8196 C   0  0  0  0  0
    7.3362    3.2313   -2.8613 O   0  0  0  0  0
    5.8372    1.5861   -3.0354 O   0  0  0  0  0
   13.6446    4.3361   -2.9823 H   0  0  0  0  0
   14.1263    4.6805   -1.3175 H   0  0  0  0  0
   12.4285    4.3179   -1.7072 H   0  0  0  0  0
   14.7578    2.3617   -2.0867 H   0  0  0  0  0
   13.0643    1.9749   -2.3448 H   0  0  0  0  0
   11.7253    3.4367    0.3029 H   0  0  0  0  0
   11.7361    2.0836    1.4287 H   0  0  0  0  0
   10.7246   -1.8942   -2.4798 H   0  0  0  0  0
    8.6785   -2.1658   -3.8786 H   0  0  0  0  0
    7.0188   -0.3588   -3.9869 H   0  0  0  0  0
    8.5981    3.7321   -1.0657 H   0  0  0  0  0
    9.6989    3.7637    0.2570 H   0  0  0  0  0
    9.2342    2.2076    2.3598 H   0  0  0  0  0
    7.4913    1.8086    4.0031 H   0  0  0  0  0
    4.5116    2.9826    1.1147 H   0  0  0  0  0
    6.2449    3.3275   -0.5314 H   0  0  0  0  0
    3.4368    1.2534    2.2699 H   0  0  0  0  0
    1.5190    0.9655    3.7501 H   0  0  0  0  0
    1.6468    1.6771    6.1243 H   0  0  0  0  0
    3.7067    2.7073    6.9788 H   0  0  0  0  0
    7.9419    3.9357    7.9066 H   0  0  0  0  0
    5.3080    2.3884   -3.2223 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
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  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>
CHEMBL69236

>  <PubChem CID>
15654751

>  <Formula>
C25H22N6O2S

>  <Molecular Weight>
470.551000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCSCC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <Isomeric SMILES>
CCSCC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

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

>  <InChI Key>
GMADPUHQLYODDU-UHFFFAOYSA-N

