
 CHEMBL68622

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.5800    4.6079   -0.3378 C   0  0  0  0  0
    1.7763    3.5613    0.7513 C   0  0  0  0  0
    2.9026    2.5644    0.4565 C   0  0  0  0  0
    4.2570    3.2474    0.3104 C   0  0  0  0  0
    5.3068    2.2787    0.1791 O   0  0  0  0  0
    6.5009    2.8500    0.0199 C   0  0  0  0  0
    6.6788    4.0736   -0.4038 N   0  0  0  0  0
    8.0190    4.2875   -0.3198 C   0  0  0  0  0
    8.6982    5.4678   -0.6557 C   0  0  0  0  0
   10.0675    5.5470   -0.4459 C   0  0  0  0  0
   10.7412    4.4677    0.1155 C   0  0  0  0  0
   10.0856    3.2608    0.4669 C   0  0  0  0  0
    8.6972    3.1737    0.1921 C   0  0  0  0  0
    7.6963    2.2213    0.2960 N   0  0  0  0  0
    7.7923    0.7815    0.4859 C   0  0  0  0  0
    7.4360    0.2738    1.8636 C   0  0  0  0  0
    7.2385   -1.1060    2.0150 C   0  0  0  0  0
    6.7277   -1.6328    3.2058 C   0  0  0  0  0
    6.4207   -0.8097    4.3013 C   0  0  0  0  0
    6.7518    0.5496    4.1846 C   0  0  0  0  0
    7.2325    1.0892    2.9816 C   0  0  0  0  0
    5.7403   -1.3719    5.5000 C   0  0  0  0  0
    6.2045   -2.6032    6.0233 C   0  0  0  0  0
    5.5868   -3.2351    7.1067 C   0  0  0  0  0
    4.4918   -2.6443    7.7181 C   0  0  0  0  0
    4.0208   -1.4222    7.2457 C   0  0  0  0  0
    4.6197   -0.7800    6.1386 C   0  0  0  0  0
    4.0100    0.4749    5.7101 C   0  0  0  0  0
    3.6340    1.4474    6.5602 N   0  0  0  0  0
    3.1452    2.3472    5.6919 N   0  0  0  0  0
    3.1739    1.9945    4.4035 N   0  0  0  0  0
    3.7161    0.7813    4.3999 N   0  0  0  0  0
   10.8913    2.1912    1.1041 C   0  0  0  0  0
   10.7360    0.9944    0.9540 O   0  0  0  0  0
   11.8585    2.7740    1.8618 O   0  0  0  0  0
   12.7998    1.8664    2.4321 C   0  0  0  0  0
    0.7148    5.2370   -0.1055 H   0  0  0  0  0
    1.4070    4.1367   -1.3105 H   0  0  0  0  0
    2.4477    5.2695   -0.4234 H   0  0  0  0  0
    0.8394    3.0076    0.8795 H   0  0  0  0  0
    1.9758    4.0705    1.7020 H   0  0  0  0  0
    2.6778    1.9980   -0.4550 H   0  0  0  0  0
    2.9516    1.8238    1.2645 H   0  0  0  0  0
    4.4507    3.8640    1.1977 H   0  0  0  0  0
    4.2386    3.8874   -0.5794 H   0  0  0  0  0
    8.1434    6.3062   -1.0667 H   0  0  0  0  0
   10.6042    6.4569   -0.7014 H   0  0  0  0  0
   11.8121    4.5738    0.2862 H   0  0  0  0  0
    8.7705    0.4372    0.1605 H   0  0  0  0  0
    7.0834    0.3440   -0.2309 H   0  0  0  0  0
    7.4310   -1.7821    1.1844 H   0  0  0  0  0
    6.5261   -2.7023    3.2444 H   0  0  0  0  0
    6.5837    1.2306    5.0163 H   0  0  0  0  0
    7.3903    2.1636    2.9314 H   0  0  0  0  0
    7.0715   -3.0922    5.5791 H   0  0  0  0  0
    5.9635   -4.1892    7.4669 H   0  0  0  0  0
    4.0021   -3.1298    8.5583 H   0  0  0  0  0
    3.1595   -0.9695    7.7354 H   0  0  0  0  0
    2.7717    3.2414    5.9930 H   0  0  0  0  0
   12.2985    1.1095    3.0421 H   0  0  0  0  0
   13.4731    2.4417    3.0749 H   0  0  0  0  0
   13.3946    1.4007    1.6402 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  6  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL68622

>  <PubChem CID>
15654732

>  <Formula>
C27H26N6O3

>  <Molecular Weight>
482.544000

>  <IUPAC Name>
methyl 2-butoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC

>  <Isomeric SMILES>
CCCCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C27H26N6O3/c1-3-4-16-36-27-28-23-11-7-10-22(26(34)35-2)24(23)33(27)17-18-12-14-19(15-13-18)20-8-5-6-9-21(20)25-29-31-32-30-25/h5-15H,3-4,16-17H2,1-2H3,(H,29,30,31,32)

>  <InChI Key>
GXZTXPIOKLBOOS-UHFFFAOYSA-N

