
 CHEMBL302815

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.9081   -0.8924   -1.3075 C   0  0  0  0  0
    4.3123   -0.3560   -1.0830 C   0  0  0  0  0
    4.2894    0.9545   -0.3037 C   0  0  0  0  0
    5.6295    1.4391   -0.1741 O   0  0  0  0  0
    5.7227    2.7490    0.0509 C   0  0  0  0  0
    4.7155    3.5833    0.0563 N   0  0  0  0  0
    5.2732    4.8141    0.2396 C   0  0  0  0  0
    4.5979    6.0438    0.2862 C   0  0  0  0  0
    5.3249    7.2146    0.4639 C   0  0  0  0  0
    6.7080    7.1560    0.5914 C   0  0  0  0  0
    7.4195    5.9316    0.5552 C   0  0  0  0  0
    6.6689    4.7480    0.3716 C   0  0  0  0  0
    6.9208    3.3864    0.2961 N   0  0  0  0  0
    8.1732    2.6623    0.4475 C   0  0  0  0  0
    8.5093    2.2431    1.8646 C   0  0  0  0  0
    9.6274    1.4160    2.0510 C   0  0  0  0  0
    9.9676    0.9339    3.3207 C   0  0  0  0  0
    9.2158    1.2702    4.4581 C   0  0  0  0  0
    8.1271    2.1354    4.2725 C   0  0  0  0  0
    7.7710    2.6055    2.9983 C   0  0  0  0  0
    9.5917    0.7467    5.7948 C   0  0  0  0  0
   10.9306    0.9204    6.2203 C   0  0  0  0  0
   11.3803    0.4672    7.4625 C   0  0  0  0  0
   10.4990   -0.1643    8.3264 C   0  0  0  0  0
    9.1718   -0.3440    7.9429 C   0  0  0  0  0
    8.7018    0.0935    6.6845 C   0  0  0  0  0
    7.3044   -0.1850    6.3673 C   0  0  0  0  0
    6.3047   -0.1204    7.2694 N   0  0  0  0  0
    5.2694   -0.4813    6.4999 N   0  0  0  0  0
    5.5530   -0.7761    5.2292 N   0  0  0  0  0
    6.8633   -0.5985    5.1318 N   0  0  0  0  0
    8.8967    6.0001    0.5837 C   0  0  0  0  0
    9.6361    5.3597   -0.1434 O   0  0  0  0  0
    9.2717    6.9699    1.4574 O   0  0  0  0  0
   10.6339    7.4102    1.3651 C   0  0  0  0  0
   11.5446    6.5563    2.2227 C   0  0  0  0  0
    2.9405   -1.8117   -1.9001 H   0  0  0  0  0
    2.2919   -0.1649   -1.8468 H   0  0  0  0  0
    2.4169   -1.1163   -0.3553 H   0  0  0  0  0
    4.8041   -0.1955   -2.0501 H   0  0  0  0  0
    4.9196   -1.0975   -0.5515 H   0  0  0  0  0
    3.8743    0.7960    0.6990 H   0  0  0  0  0
    3.6513    1.6641   -0.8453 H   0  0  0  0  0
    3.5190    6.0669    0.1710 H   0  0  0  0  0
    4.8127    8.1730    0.4850 H   0  0  0  0  0
    7.2505    8.0952    0.6969 H   0  0  0  0  0
    8.9794    3.2522    0.0215 H   0  0  0  0  0
    8.1004    1.7616   -0.1758 H   0  0  0  0  0
   10.2393    1.1210    1.1998 H   0  0  0  0  0
   10.8264    0.2711    3.4101 H   0  0  0  0  0
    7.5220    2.4445    5.1229 H   0  0  0  0  0
    6.8894    3.2381    2.9228 H   0  0  0  0  0
   11.6430    1.4320    5.5737 H   0  0  0  0  0
   12.4175    0.6143    7.7520 H   0  0  0  0  0
   10.8383   -0.5191    9.2959 H   0  0  0  0  0
    8.4938   -0.8459    8.6322 H   0  0  0  0  0
    4.3211   -0.5340    6.8601 H   0  0  0  0  0
   10.6559    8.4446    1.7253 H   0  0  0  0  0
   10.9682    7.4305    0.3213 H   0  0  0  0  0
   11.2022    6.5504    3.2622 H   0  0  0  0  0
   12.5689    6.9397    2.1913 H   0  0  0  0  0
   11.5498    5.5179    1.8784 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  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 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  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 47  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  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 57  1  0  0  0
 30 31  2  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL302815

>  <PubChem CID>
15654731

>  <Formula>
C27H26N6O3

>  <Molecular Weight>
482.544000

>  <IUPAC Name>
ethyl 2-propoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OCC

>  <Isomeric SMILES>
CCCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C27H26N6O3/c1-3-16-36-27-28-23-11-7-10-22(26(34)35-4-2)24(23)33(27)17-18-12-14-19(15-13-18)20-8-5-6-9-21(20)25-29-31-32-30-25/h5-15H,3-4,16-17H2,1-2H3,(H,29,30,31,32)

>  <InChI Key>
DRYZNZVQHCFGSD-UHFFFAOYSA-N

