
 CHEMBL54194

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.6410   -1.0197    2.6868 C   0  0  0  0  0
    4.1766   -0.5104    1.3583 C   0  0  0  0  0
    4.2669    1.0159    1.3345 C   0  0  0  0  0
    4.8955    1.5139    0.0284 C   0  0  0  0  0
    5.1167    2.9945    0.0583 C   0  0  0  0  0
    4.1246    3.8577    0.0960 N   0  0  0  0  0
    4.6966    5.0945    0.0801 C   0  0  0  0  0
    6.0869    5.0141   -0.0078 C   0  0  0  0  0
    6.3440    3.6478    0.0452 N   0  0  0  0  0
    7.6509    2.9981    0.0818 C   0  0  0  0  0
    8.1531    2.7750    1.4887 C   0  0  0  0  0
    7.7430    1.6642    2.2334 C   0  0  0  0  0
    8.1109    1.5204    3.5749 C   0  0  0  0  0
    8.9412    2.4570    4.2096 C   0  0  0  0  0
    9.4341    3.5111    3.4256 C   0  0  0  0  0
    9.0291    3.6825    2.0947 C   0  0  0  0  0
    9.2571    2.3251    5.6526 C   0  0  0  0  0
    9.7240    1.0787    6.1304 C   0  0  0  0  0
   10.0143    0.8645    7.4804 C   0  0  0  0  0
    9.8610    1.8981    8.3933 C   0  0  0  0  0
    9.4186    3.1438    7.9534 C   0  0  0  0  0
    9.1041    3.3717    6.5969 C   0  0  0  0  0
    8.6087    4.6965    6.2436 C   0  0  0  0  0
    9.1546    5.8444    6.6898 N   0  0  0  0  0
    8.3617    6.7343    6.0757 N   0  0  0  0  0
    7.3731    6.2290    5.3335 N   0  0  0  0  0
    7.5154    4.9152    5.4389 N   0  0  0  0  0
    6.8452    6.1975   -0.1185 C   0  0  0  0  0
    6.1800    7.4393   -0.0691 C   0  0  0  0  0
    4.7923    7.5233    0.0377 C   0  0  0  0  0
    4.0452    6.3415    0.0980 C   0  0  0  0  0
    4.0948    8.8499   -0.0129 C   0  0  0  0  0
    8.2733    6.2612   -0.4614 C   0  0  0  0  0
    9.1037    6.9144    0.1452 O   0  0  0  0  0
    8.4098    5.6777   -1.6758 O   0  0  0  0  0
    9.6120    6.0441   -2.3555 C   0  0  0  0  0
    3.5761   -2.1123    2.6749 H   0  0  0  0  0
    2.6418   -0.6210    2.8878 H   0  0  0  0  0
    4.3002   -0.7293    3.5114 H   0  0  0  0  0
    3.5241   -0.8552    0.5479 H   0  0  0  0  0
    5.1673   -0.9468    1.1853 H   0  0  0  0  0
    4.8499    1.3641    2.1948 H   0  0  0  0  0
    3.2636    1.4452    1.4522 H   0  0  0  0  0
    4.2138    1.2887   -0.8020 H   0  0  0  0  0
    5.8155    0.9648   -0.1835 H   0  0  0  0  0
    8.3629    3.5958   -0.4874 H   0  0  0  0  0
    7.5852    2.0495   -0.4598 H   0  0  0  0  0
    7.1078    0.9022    1.7940 H   0  0  0  0  0
    7.7121    0.6750    4.1331 H   0  0  0  0  0
   10.1138    4.2448    3.8554 H   0  0  0  0  0
    9.4015    4.5480    1.5515 H   0  0  0  0  0
    9.8693    0.2508    5.4375 H   0  0  0  0  0
   10.3602   -0.1106    7.8140 H   0  0  0  0  0
   10.0820    1.7390    9.4454 H   0  0  0  0  0
    9.3004    3.9463    8.6804 H   0  0  0  0  0
    8.4989    7.7366    6.1690 H   0  0  0  0  0
    6.7665    8.3541   -0.1637 H   0  0  0  0  0
    2.9605    6.3633    0.1433 H   0  0  0  0  0
    4.7893    9.6730    0.1855 H   0  0  0  0  0
    3.3019    8.8979    0.7400 H   0  0  0  0  0
    3.6574    9.0018   -1.0052 H   0  0  0  0  0
   10.4947    5.7824   -1.7657 H   0  0  0  0  0
    9.5978    7.1136   -2.5845 H   0  0  0  0  0
    9.6434    5.4910   -3.2994 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
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 28  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL54194

>  <PubChem CID>
19792197

>  <Formula>
C28H28N6O2

>  <Molecular Weight>
480.572000

>  <IUPAC Name>
methyl 2-butyl-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=CC(=C2)C)C(=O)OC

>  <Isomeric SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=CC(=C2)C)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C28H28N6O2/c1-4-5-10-25-29-24-16-18(2)15-23(28(35)36-3)26(24)34(25)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)27-30-32-33-31-27/h6-9,11-16H,4-5,10,17H2,1-3H3,(H,30,31,32,33)

>  <InChI Key>
CCTCSCYEMGZZSH-UHFFFAOYSA-N

