
 CHEMBL301072

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.7547   -0.3243   -2.6938 C   0  0  0  0  0
    3.7055   -0.0174   -1.5486 C   0  0  0  0  0
    3.8863    1.4891   -1.3606 C   0  0  0  0  0
    4.8999    1.7874   -0.2518 C   0  0  0  0  0
    5.1060    3.2569   -0.0457 C   0  0  0  0  0
    4.2307    4.1761   -0.3848 N   0  0  0  0  0
    4.7988    5.3731   -0.0744 C   0  0  0  0  0
    4.2626    6.6490   -0.3156 C   0  0  0  0  0
    4.9843    7.7774    0.0567 C   0  0  0  0  0
    6.2202    7.6300    0.6732 C   0  0  0  0  0
    6.7888    6.3566    0.9167 C   0  0  0  0  0
    6.0543    5.2132    0.5251 C   0  0  0  0  0
    6.2440    3.8335    0.5121 N   0  0  0  0  0
    7.4787    3.0927    0.7766 C   0  0  0  0  0
    7.3849    2.1192    1.9302 C   0  0  0  0  0
    7.4278    0.7357    1.7088 C   0  0  0  0  0
    7.3274   -0.1782    2.7693 C   0  0  0  0  0
    7.2694    0.2466    4.1035 C   0  0  0  0  0
    7.2627    1.6414    4.3115 C   0  0  0  0  0
    7.2938    2.5592    3.2505 C   0  0  0  0  0
    7.1674   -0.7002    5.2554 C   0  0  0  0  0
    6.2921   -0.3501    6.3169 C   0  0  0  0  0
    6.1101   -1.1525    7.4468 C   0  0  0  0  0
    6.7830   -2.3568    7.5499 C   0  0  0  0  0
    7.6358   -2.7487    6.5224 C   0  0  0  0  0
    7.8491   -1.9400    5.3788 C   0  0  0  0  0
    8.7925   -2.4678    4.3971 C   0  0  0  0  0
    8.8560   -3.7704    4.0546 N   0  0  0  0  0
    9.8725   -3.7404    3.1840 N   0  0  0  0  0
   10.4259   -2.5434    2.9697 N   0  0  0  0  0
    9.7512   -1.7173    3.7588 N   0  0  0  0  0
    8.1015    6.3083    1.5903 C   0  0  0  0  0
    8.4191    5.5232    2.4634 O   0  0  0  0  0
    8.8807    7.2701    1.0396 O   0  0  0  0  0
   10.2467    7.3199    1.4693 C   0  0  0  0  0
   11.0657    7.7455    0.2665 C   0  0  0  0  0
    2.6247   -1.4058   -2.7987 H   0  0  0  0  0
    3.1449    0.0639   -3.6401 H   0  0  0  0  0
    1.7708    0.1222   -2.5184 H   0  0  0  0  0
    4.6742   -0.4890   -1.7511 H   0  0  0  0  0
    3.3154   -0.4613   -0.6253 H   0  0  0  0  0
    2.9178    1.9461   -1.1227 H   0  0  0  0  0
    4.2289    1.9395   -2.3010 H   0  0  0  0  0
    5.8416    1.3108   -0.5350 H   0  0  0  0  0
    4.5584    1.3442    0.6907 H   0  0  0  0  0
    3.2953    6.7383   -0.7992 H   0  0  0  0  0
    4.5791    8.7682   -0.1322 H   0  0  0  0  0
    6.7574    8.5299    0.9718 H   0  0  0  0  0
    8.3075    3.7842    0.9199 H   0  0  0  0  0
    7.7181    2.5625   -0.1543 H   0  0  0  0  0
    7.5323    0.3385    0.7012 H   0  0  0  0  0
    7.3068   -1.2366    2.5217 H   0  0  0  0  0
    7.2333    2.0470    5.3214 H   0  0  0  0  0
    7.2669    3.6219    3.4810 H   0  0  0  0  0
    5.7147    0.5727    6.2668 H   0  0  0  0  0
    5.4354   -0.8329    8.2372 H   0  0  0  0  0
    6.6458   -2.9927    8.4201 H   0  0  0  0  0
    8.1546   -3.7027    6.6176 H   0  0  0  0  0
   10.2072   -4.5773    2.7148 H   0  0  0  0  0
   10.5992    6.3493    1.8336 H   0  0  0  0  0
   10.3343    8.0615    2.2698 H   0  0  0  0  0
   10.9155    7.0444   -0.5626 H   0  0  0  0  0
   12.1305    7.7893    0.5075 H   0  0  0  0  0
   10.7411    8.7289   -0.0913 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 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 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  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 49  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  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 59  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 60  1  0  0  0
 35 61  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>
CHEMBL301072

>  <PubChem CID>
19792093

>  <Formula>
C28H28N6O2

>  <Molecular Weight>
480.572000

>  <IUPAC Name>
ethyl 2-butyl-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=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OCC

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

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

>  <InChI Key>
DQNOTSAWJZKWSG-UHFFFAOYSA-N

