
 CHEMBL51712

 61 65  0  0  0  0  0  0  0  0999 V2000
    3.3330   -0.5166    3.1099 C   0  0  0  0  0
    3.7291   -0.2370    1.6692 C   0  0  0  0  0
    4.0180    1.2467    1.4441 C   0  0  0  0  0
    4.6100    1.4925    0.0509 C   0  0  0  0  0
    4.9787    2.9289   -0.1387 C   0  0  0  0  0
    4.0976    3.9040   -0.1412 N   0  0  0  0  0
    4.7850    5.0701   -0.3759 C   0  0  0  0  0
    4.3414    6.4053   -0.4455 C   0  0  0  0  0
    5.2813    7.4148   -0.7295 C   0  0  0  0  0
    6.6244    7.1055   -0.9408 C   0  0  0  0  0
    7.0836    5.7886   -0.8473 C   0  0  0  0  0
    6.1421    4.7918   -0.5489 C   0  0  0  0  0
    6.2537    3.4307   -0.3181 N   0  0  0  0  0
    7.5118    2.6986   -0.2104 C   0  0  0  0  0
    7.9941    2.6781    1.2196 C   0  0  0  0  0
    7.5103    1.7243    2.1186 C   0  0  0  0  0
    7.7847    1.8168    3.4862 C   0  0  0  0  0
    8.6348    2.8048    4.0016 C   0  0  0  0  0
    9.1883    3.7058    3.0707 C   0  0  0  0  0
    8.8581    3.6609    1.7093 C   0  0  0  0  0
    8.8882    2.9533    5.4625 C   0  0  0  0  0
    8.8686    4.2625    6.0067 C   0  0  0  0  0
    9.0573    4.5140    7.3682 C   0  0  0  0  0
    9.2549    3.4576    8.2422 C   0  0  0  0  0
    9.2661    2.1555    7.7495 C   0  0  0  0  0
    9.0943    1.8843    6.3726 C   0  0  0  0  0
    9.1357    0.4804    5.9789 C   0  0  0  0  0
    8.5088   -0.5017    6.6547 N   0  0  0  0  0
    8.8387   -1.5580    5.8991 N   0  0  0  0  0
    9.6168   -1.3031    4.8416 N   0  0  0  0  0
    9.8266    0.0045    4.8893 N   0  0  0  0  0
    2.9391    6.7970   -0.1792 C   0  0  0  0  0
    2.6139    7.9517    0.0605 O   0  0  0  0  0
    2.0984    5.7408   -0.2416 O   0  0  0  0  0
    0.7530    6.0206    0.1318 C   0  0  0  0  0
    3.0851   -1.5753    3.2365 H   0  0  0  0  0
    2.4607    0.0762    3.4031 H   0  0  0  0  0
    4.1568   -0.2795    3.7934 H   0  0  0  0  0
    2.9230   -0.5586    1.0013 H   0  0  0  0  0
    4.6135   -0.8365    1.4244 H   0  0  0  0  0
    4.7024    1.6136    2.2175 H   0  0  0  0  0
    3.0924    1.8222    1.5640 H   0  0  0  0  0
    3.8618    1.2287   -0.7067 H   0  0  0  0  0
    5.4613    0.8292   -0.1220 H   0  0  0  0  0
    4.9574    8.4529   -0.7823 H   0  0  0  0  0
    7.3283    7.9048   -1.1652 H   0  0  0  0  0
    8.1346    5.5628   -0.9938 H   0  0  0  0  0
    8.2469    3.1792   -0.8671 H   0  0  0  0  0
    7.3697    1.6873   -0.6023 H   0  0  0  0  0
    6.8717    0.9139    1.7792 H   0  0  0  0  0
    7.2956    1.1029    4.1462 H   0  0  0  0  0
    9.8696    4.4874    3.4045 H   0  0  0  0  0
    9.2683    4.4201    1.0478 H   0  0  0  0  0
    8.6757    5.1195    5.3621 H   0  0  0  0  0
    9.0341    5.5357    7.7402 H   0  0  0  0  0
    9.3921    3.6416    9.3043 H   0  0  0  0  0
    9.4132    1.3350    8.4499 H   0  0  0  0  0
    8.5182   -2.4987    6.1133 H   0  0  0  0  0
    0.1696    5.1028    0.0057 H   0  0  0  0  0
    0.3232    6.7961   -0.5091 H   0  0  0  0  0
    0.7073    6.3152    1.1861 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 32  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 47  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
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 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 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 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 35 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL51712

>  <PubChem CID>
19792156

>  <Formula>
C27H26N6O2

>  <Molecular Weight>
466.545000

>  <IUPAC Name>
methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C27H26N6O2/c1-3-4-12-24-28-25-22(27(34)35-2)10-7-11-23(25)33(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-29-31-32-30-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30,31,32)

>  <InChI Key>
ARXMRJQDGNRGDO-UHFFFAOYSA-N

