
 CHEMBL298741

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.5457   -0.9841    1.7728 C   0  0  0  0  0
    3.6434   -0.5885    0.7985 C   0  0  0  0  0
    3.7585    0.9302    0.6704 C   0  0  0  0  0
    4.9678    1.3253   -0.1873 C   0  0  0  0  0
    5.1719    2.8106   -0.1899 C   0  0  0  0  0
    4.2341    3.6551   -0.5528 N   0  0  0  0  0
    4.7880    4.8979   -0.4633 C   0  0  0  0  0
    4.1660    6.1217   -0.7546 C   0  0  0  0  0
    4.8903    7.2995   -0.6296 C   0  0  0  0  0
    6.2117    7.2513   -0.2030 C   0  0  0  0  0
    6.8748    6.0382    0.1322 C   0  0  0  0  0
    6.1182    4.8462   -0.0281 C   0  0  0  0  0
    6.3378    3.4834    0.1652 N   0  0  0  0  0
    7.6011    2.8248    0.5048 C   0  0  0  0  0
    7.8174    2.5688    1.9848 C   0  0  0  0  0
    6.8078    2.0508    2.8025 C   0  0  0  0  0
    7.0325    1.7630    4.1518 C   0  0  0  0  0
    8.2798    1.9861    4.7485 C   0  0  0  0  0
    9.3068    2.4779    3.9320 C   0  0  0  0  0
    9.0819    2.7555    2.5698 C   0  0  0  0  0
    8.4610    1.6671    6.1805 C   0  0  0  0  0
    8.3783    0.3052    6.5589 C   0  0  0  0  0
    8.4354   -0.0964    7.8928 C   0  0  0  0  0
    8.5807    0.8535    8.8948 C   0  0  0  0  0
    8.6927    2.1999    8.5505 C   0  0  0  0  0
    8.6415    2.6274    7.2044 C   0  0  0  0  0
    8.7512    4.0634    6.9656 C   0  0  0  0  0
    9.4169    4.9041    7.7832 N   0  0  0  0  0
    9.1765    6.0709    7.1750 N   0  0  0  0  0
    8.4340    6.0112    6.0721 N   0  0  0  0  0
    8.1454    4.7263    5.9284 N   0  0  0  0  0
    8.2636    6.1783    0.7265 C   0  0  0  0  0
    8.2488    6.9009    2.0083 N   0  0  0  0  0
    7.4530    6.1948    3.0182 C   0  0  0  0  0
    9.6114    7.0931    2.5032 C   0  0  0  0  0
    2.4580   -2.0737    1.8225 H   0  0  0  0  0
    1.5779   -0.5762    1.4648 H   0  0  0  0  0
    2.7682   -0.6169    2.7805 H   0  0  0  0  0
    3.4344   -1.0259   -0.1844 H   0  0  0  0  0
    4.5936   -1.0096    1.1471 H   0  0  0  0  0
    3.8362    1.3755    1.6692 H   0  0  0  0  0
    2.8383    1.3330    0.2291 H   0  0  0  0  0
    4.8010    0.9997   -1.2209 H   0  0  0  0  0
    5.8519    0.7919    0.1694 H   0  0  0  0  0
    3.1287    6.1338   -1.0711 H   0  0  0  0  0
    4.4189    8.2545   -0.8428 H   0  0  0  0  0
    6.7461    8.1939   -0.0720 H   0  0  0  0  0
    8.4067    3.4194    0.0692 H   0  0  0  0  0
    7.6447    1.8722   -0.0337 H   0  0  0  0  0
    5.8141    1.8618    2.4157 H   0  0  0  0  0
    6.2093    1.3668    4.7435 H   0  0  0  0  0
   10.2960    2.6565    4.3520 H   0  0  0  0  0
    9.9105    3.1370    1.9763 H   0  0  0  0  0
    8.2520   -0.4601    5.7952 H   0  0  0  0  0
    8.3514   -1.1488    8.1540 H   0  0  0  0  0
    8.6034    0.5576    9.9403 H   0  0  0  0  0
    8.8019    2.9315    9.3510 H   0  0  0  0  0
    9.5314    6.9540    7.5294 H   0  0  0  0  0
    8.8648    6.7436    0.0000 H   0  0  0  0  0
    8.7593    5.2175    0.8398 H   0  0  0  0  0
    6.4342    5.9824    2.6828 H   0  0  0  0  0
    7.3394    6.8292    3.8996 H   0  0  0  0  0
    7.9154    5.2503    3.3106 H   0  0  0  0  0
   10.1812    7.7258    1.8151 H   0  0  0  0  0
   10.1471    6.1442    2.6246 H   0  0  0  0  0
    9.6048    7.6076    3.4711 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  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 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  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 48  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 57  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 58  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298741

>  <PubChem CID>
44295568

>  <Formula>
C28H31N7

>  <Molecular Weight>
465.605000

>  <IUPAC Name>
1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]-N,N-dimethylmethanamine

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CN(C)C

>  <Isomeric SMILES>
CCCCC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CN(C)C

>  <InChI Std. ID>
InChI=1S/C28H31N7/c1-4-5-13-26-29-25-12-8-9-22(19-34(2)3)27(25)35(26)18-20-14-16-21(17-15-20)23-10-6-7-11-24(23)28-30-32-33-31-28/h6-12,14-17H,4-5,13,18-19H2,1-3H3,(H,30,31,32,33)

>  <InChI Key>
HSRGNXIIKVAUGC-UHFFFAOYSA-N

