
 CHEMBL400424

 56 60  0  0  0  0  0  0  0  0999 V2000
    4.6275   -0.0941   -0.3574 C   0  0  0  0  0
    5.5406    1.1203   -0.3071 C   0  0  0  0  0
    4.7765    2.3797    0.1007 C   0  0  0  0  0
    5.7052    3.5964    0.1876 C   0  0  0  0  0
    4.9439    4.8302    0.5762 C   0  0  0  0  0
    4.1803    4.9061    1.6433 N   0  0  0  0  0
    3.5969    6.1388    1.6050 C   0  0  0  0  0
    2.6465    6.6554    2.5001 C   0  0  0  0  0
    2.1546    7.9428    2.3084 C   0  0  0  0  0
    2.6265    8.7129    1.2519 C   0  0  0  0  0
    3.5839    8.2200    0.3369 C   0  0  0  0  0
    4.0445    6.8942    0.5146 C   0  0  0  0  0
    4.8857    6.0125   -0.1528 N   0  0  0  0  0
    5.5031    6.1827   -1.4641 C   0  0  0  0  0
    4.7085    5.5484   -2.5899 C   0  0  0  0  0
    5.3116    5.3987   -3.8474 C   0  0  0  0  0
    4.6605    4.7129   -4.8818 C   0  0  0  0  0
    3.3946    4.1500   -4.6696 C   0  0  0  0  0
    2.7480    4.3833   -3.4585 C   0  0  0  0  0
    3.3971    5.0738   -2.4328 C   0  0  0  0  0
    2.7663    3.3799   -5.6918 N   0  0  0  0  0
    2.9164    3.6476   -7.0468 C   0  0  0  0  0
    2.0849    2.8287   -7.7731 C   0  0  0  0  0
    1.4364    1.9858   -6.8521 C   0  0  0  0  0
    1.9011    2.2941   -5.5829 C   0  0  0  0  0
    1.5360    1.4639   -4.3961 C   0  0  0  0  0
    2.0891    1.5451   -3.1786 N   0  0  0  0  0
    1.3945    0.5992   -2.5330 N   0  0  0  0  0
    0.5003   -0.0737   -3.2621 N   0  0  0  0  0
    0.5865    0.4672   -4.4688 N   0  0  0  0  0
    4.0043    9.1173   -0.7575 C   0  0  0  0  0
    4.2119    8.8340   -1.9171 O   0  0  0  0  0
    4.1508   10.3810   -0.3110 O   0  0  0  0  0
    5.1992   -0.9903   -0.6170 H   0  0  0  0  0
    3.8477    0.0368   -1.1117 H   0  0  0  0  0
    4.1447   -0.2658    0.6099 H   0  0  0  0  0
    5.9999    1.2656   -1.2918 H   0  0  0  0  0
    6.3507    0.9296    0.4059 H   0  0  0  0  0
    4.2910    2.2126    1.0707 H   0  0  0  0  0
    3.9746    2.5729   -0.6227 H   0  0  0  0  0
    6.2285    3.7122   -0.7646 H   0  0  0  0  0
    6.4752    3.4169    0.9479 H   0  0  0  0  0
    2.2970    6.0401    3.3228 H   0  0  0  0  0
    1.4060    8.3441    2.9864 H   0  0  0  0  0
    2.2306    9.7205    1.1275 H   0  0  0  0  0
    6.4930    5.7141   -1.4062 H   0  0  0  0  0
    5.7062    7.2356   -1.6380 H   0  0  0  0  0
    6.3108    5.7917   -4.0266 H   0  0  0  0  0
    5.1898    4.5814   -5.8221 H   0  0  0  0  0
    1.7300    4.0477   -3.2819 H   0  0  0  0  0
    2.8531    5.1983   -1.4991 H   0  0  0  0  0
    3.5508    4.4548   -7.3861 H   0  0  0  0  0
    1.9647    2.8373   -8.8488 H   0  0  0  0  0
    0.7397    1.1902   -7.0897 H   0  0  0  0  0
    1.5353    0.4023   -1.5458 H   0  0  0  0  0
    4.4295   10.8890   -1.1010 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  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 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL400424

>  <PubChem CID>
15224471

>  <Formula>
C24H23N7O2

>  <Molecular Weight>
441.495000

>  <IUPAC Name>
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)N4C=CC=C4C5=NNN=N5)C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)N4C=CC=C4C5=NNN=N5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H23N7O2/c1-2-3-9-21-25-19-7-4-6-18(24(32)33)22(19)31(21)15-16-10-12-17(13-11-16)30-14-5-8-20(30)23-26-28-29-27-23/h4-8,10-14H,2-3,9,15H2,1H3,(H,32,33)(H,26,27,28,29)

>  <InChI Key>
ACUBPBCHAVPOHH-UHFFFAOYSA-N

