
 CHEMBL303170

 56 60  0  0  0  0  0  0  0  0999 V2000
    5.9990    2.2178    5.6688 C   0  0  0  0  0
    5.6823    1.9204    4.3162 O   0  0  0  0  0
    5.6935    3.0954    3.4959 C   0  0  0  0  0
    5.3247    2.6753    2.0766 C   0  0  0  0  0
    5.5179    3.7730    1.0839 C   0  0  0  0  0
    4.9169    4.9425    1.1588 N   0  0  0  0  0
    5.2159    5.5923   -0.0037 C   0  0  0  0  0
    4.7962    6.8671   -0.4187 C   0  0  0  0  0
    5.1261    7.3142   -1.6989 C   0  0  0  0  0
    5.8529    6.4957   -2.5592 C   0  0  0  0  0
    6.3170    5.2301   -2.1435 C   0  0  0  0  0
    6.0073    4.8018   -0.8395 C   0  0  0  0  0
    6.3226    3.7080   -0.0461 N   0  0  0  0  0
    7.4084    2.7500   -0.2532 C   0  0  0  0  0
    8.6408    3.1799    0.5136 C   0  0  0  0  0
    8.8473    2.7489    1.8268 C   0  0  0  0  0
    9.8326    3.3406    2.6203 C   0  0  0  0  0
   10.6742    4.3466    2.1160 C   0  0  0  0  0
   10.5592    4.6600    0.7536 C   0  0  0  0  0
    9.5415    4.1038   -0.0321 C   0  0  0  0  0
   11.6037    5.0600    3.0244 C   0  0  0  0  0
   12.4564    4.2869    3.8473 C   0  0  0  0  0
   13.3129    4.8702    4.7837 C   0  0  0  0  0
   13.3547    6.2498    4.9156 C   0  0  0  0  0
   12.5457    7.0421    4.1038 C   0  0  0  0  0
   11.6629    6.4717    3.1596 C   0  0  0  0  0
   10.8395    7.3991    2.3853 C   0  0  0  0  0
   11.2766    8.5985    1.9510 N   0  0  0  0  0
   10.1774    9.0423    1.3283 N   0  0  0  0  0
    9.1223    8.2246    1.3424 N   0  0  0  0  0
    9.5268    7.1727    2.0410 N   0  0  0  0  0
    6.9868    4.3610   -3.1273 C   0  0  0  0  0
    6.6594    3.2072   -3.3454 O   0  0  0  0  0
    8.0172    4.9817   -3.7387 O   0  0  0  0  0
    5.9363    1.2910    6.2460 H   0  0  0  0  0
    5.2857    2.9360    6.0838 H   0  0  0  0  0
    7.0185    2.6073    5.7443 H   0  0  0  0  0
    6.6905    3.5472    3.5308 H   0  0  0  0  0
    4.9715    3.8244    3.8823 H   0  0  0  0  0
    4.2672    2.3807    2.0645 H   0  0  0  0  0
    5.8672    1.7659    1.8052 H   0  0  0  0  0
    4.1969    7.4760    0.2508 H   0  0  0  0  0
    4.7756    8.2880   -2.0331 H   0  0  0  0  0
    6.0256    6.8343   -3.5789 H   0  0  0  0  0
    7.6458    2.6722   -1.3111 H   0  0  0  0  0
    7.0649    1.7576    0.0525 H   0  0  0  0  0
    8.2039    1.9956    2.2750 H   0  0  0  0  0
    9.8997    3.0417    3.6650 H   0  0  0  0  0
   11.2202    5.3978    0.3034 H   0  0  0  0  0
    9.4345    4.4367   -1.0615 H   0  0  0  0  0
   12.4518    3.2005    3.7644 H   0  0  0  0  0
   13.9419    4.2427    5.4101 H   0  0  0  0  0
   14.0121    6.7124    5.6471 H   0  0  0  0  0
   12.5910    8.1244    4.2219 H   0  0  0  0  0
   10.1444    9.9479    0.8693 H   0  0  0  0  0
    8.2047    5.8803   -3.4035 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
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  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>
CHEMBL303170

>  <PubChem CID>
15654752

>  <Formula>
C25H22N6O3

>  <Molecular Weight>
454.490000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COCCC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <Isomeric SMILES>
COCCC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H22N6O3/c1-34-14-13-22-26-21-8-4-7-20(25(32)33)23(21)31(22)15-16-9-11-17(12-10-16)18-5-2-3-6-19(18)24-27-29-30-28-24/h2-12H,13-15H2,1H3,(H,32,33)(H,27,28,29,30)

>  <InChI Key>
CQVYWHLMVCYJCP-UHFFFAOYSA-N

