
 CHEMBL299340

 61 65  0  0  0  0  0  0  0  0999 V2000
    3.8306   -1.9950   -0.9614 C   0  0  0  0  0
    3.4451   -0.6168   -1.4715 C   0  0  0  0  0
    4.2096    0.4919   -0.7450 C   0  0  0  0  0
    3.7421    1.8641   -1.2179 C   0  0  0  0  0
    4.5834    2.9875   -0.7119 C   0  0  0  0  0
    5.7237    3.3844   -1.2389 N   0  0  0  0  0
    5.9758    4.6114   -0.6793 C   0  0  0  0  0
    4.9286    5.0084    0.1489 C   0  0  0  0  0
    4.2404    3.8185    0.3376 N   0  0  0  0  0
    3.6483    3.3617    1.5951 C   0  0  0  0  0
    4.7211    3.1820    2.6540 C   0  0  0  0  0
    5.1176    4.2595    3.4555 C   0  0  0  0  0
    6.2457    4.1625    4.2757 C   0  0  0  0  0
    6.9941    2.9770    4.3524 C   0  0  0  0  0
    6.5328    1.8713    3.6236 C   0  0  0  0  0
    5.4248    1.9764    2.7726 C   0  0  0  0  0
    8.2276    2.9227    5.1675 C   0  0  0  0  0
    8.1399    3.2775    6.5332 C   0  0  0  0  0
    9.2577    3.2734    7.3701 C   0  0  0  0  0
   10.4959    2.8978    6.8687 C   0  0  0  0  0
   10.6132    2.5306    5.5297 C   0  0  0  0  0
    9.4987    2.5460    4.6643 C   0  0  0  0  0
    9.7357    2.1931    3.2671 C   0  0  0  0  0
   10.5825    1.2225    2.8720 N   0  0  0  0  0
   10.4497    1.3210    1.5409 N   0  0  0  0  0
    9.6261    2.2750    1.1027 N   0  0  0  0  0
    9.1629    2.8486    2.2022 N   0  0  0  0  0
    4.8259    6.3220    0.6570 C   0  0  0  0  0
    5.9392    7.1794    0.4550 C   0  0  0  0  0
    7.0487    6.7301   -0.2822 C   0  0  0  0  0
    7.0654    5.4655   -0.8776 C   0  0  0  0  0
    5.9665    8.5949    0.9727 C   0  0  0  0  0
    3.5803    6.8212    1.2968 C   0  0  0  0  0
    3.4639    7.7576    2.0621 O   0  0  0  0  0
    2.4864    6.1570    0.8765 O   0  0  0  0  0
    3.2804   -2.7673   -1.5086 H   0  0  0  0  0
    3.5932   -2.0990    0.1020 H   0  0  0  0  0
    4.9009   -2.1793   -1.0962 H   0  0  0  0  0
    2.3660   -0.4748   -1.3389 H   0  0  0  0  0
    3.6484   -0.5620   -2.5476 H   0  0  0  0  0
    5.2861    0.3729   -0.9190 H   0  0  0  0  0
    4.0466    0.3968    0.3334 H   0  0  0  0  0
    2.6931    2.0216   -0.9401 H   0  0  0  0  0
    3.7741    1.8992   -2.3149 H   0  0  0  0  0
    3.1302    2.4140    1.4160 H   0  0  0  0  0
    2.8896    4.0746    1.9206 H   0  0  0  0  0
    4.5933    5.2102    3.4119 H   0  0  0  0  0
    6.5638    5.0458    4.8269 H   0  0  0  0  0
    7.0662    0.9238    3.6706 H   0  0  0  0  0
    5.1545    1.1133    2.1713 H   0  0  0  0  0
    7.1792    3.5657    6.9561 H   0  0  0  0  0
    9.1558    3.5626    8.4129 H   0  0  0  0  0
   11.3706    2.8938    7.5130 H   0  0  0  0  0
   11.5934    2.2446    5.1493 H   0  0  0  0  0
   10.9474    0.7151    0.9000 H   0  0  0  0  0
    7.9082    7.3810   -0.4333 H   0  0  0  0  0
    7.9044    5.1404   -1.4832 H   0  0  0  0  0
    6.9526    9.0522    0.8337 H   0  0  0  0  0
    5.7634    8.6232    2.0473 H   0  0  0  0  0
    5.2375    9.2087    0.4344 H   0  0  0  0  0
    1.7470    6.6457    1.2958 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  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7 31  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 54  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 55  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 32  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL299340

>  <PubChem CID>
15355268

>  <Formula>
C27H26N6O2

>  <Molecular Weight>
466.545000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

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

>  <InChI Key>
ASTUBQXUYGZCJD-UHFFFAOYSA-N

