
 CHEMBL69221

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.8764    4.9218    4.9619 C   0  0  0  0  0
    4.3218    3.9863    3.9806 O   0  0  0  0  0
    4.4371    4.5120    2.7349 C   0  0  0  0  0
    4.0715    5.6124    2.3715 O   0  0  0  0  0
    5.3356    3.6269    1.9788 C   0  0  0  0  0
    5.1653    2.2390    1.7977 C   0  0  0  0  0
    6.1923    1.4768    1.2218 C   0  0  0  0  0
    7.3934    2.0840    0.8165 C   0  0  0  0  0
    7.5483    3.4613    0.9589 C   0  0  0  0  0
    6.5303    4.2207    1.5241 C   0  0  0  0  0
    5.8587    0.1527    1.1343 N   0  0  0  0  0
    4.6488    0.0814    1.6202 C   0  0  0  0  0
    4.1693    1.3066    2.0314 N   0  0  0  0  0
    2.8100    1.5042    2.5215 C   0  0  0  0  0
    1.8436    1.8239    1.4046 C   0  0  0  0  0
    1.5476    0.8746    0.4198 C   0  0  0  0  0
    0.7666    1.2095   -0.6869 C   0  0  0  0  0
    0.2117    2.4906   -0.8317 C   0  0  0  0  0
    0.4075    3.3958    0.2231 C   0  0  0  0  0
    1.2324    3.0790    1.3132 C   0  0  0  0  0
   -0.5023    2.8440   -2.0841 C   0  0  0  0  0
   -1.4726    1.9411   -2.5814 C   0  0  0  0  0
   -2.1200    2.1437   -3.8026 C   0  0  0  0  0
   -1.8327    3.2711   -4.5569 C   0  0  0  0  0
   -0.9090    4.1988   -4.0806 C   0  0  0  0  0
   -0.2327    4.0019   -2.8570 C   0  0  0  0  0
    0.7421    5.0170   -2.4740 C   0  0  0  0  0
    0.5235    6.3420   -2.5860 N   0  0  0  0  0
    1.6829    6.8128   -2.1048 N   0  0  0  0  0
    2.5854    5.8970   -1.7445 N   0  0  0  0  0
    1.9967    4.7346   -1.9880 N   0  0  0  0  0
    3.9236   -1.0321    1.6675 O   0  0  0  0  0
    4.3765   -2.0692    0.7835 C   0  0  0  0  0
    5.5085   -2.9237    1.3400 C   0  0  0  0  0
    5.1915   -4.2398    1.2082 F   0  0  0  0  0
    6.6676   -2.7372    0.6722 F   0  0  0  0  0
    5.7354   -2.7113    2.6543 F   0  0  0  0  0
    3.9117    4.4257    5.9358 H   0  0  0  0  0
    2.8481    5.2345    4.7609 H   0  0  0  0  0
    4.5480    5.7866    4.9958 H   0  0  0  0  0
    8.1852    1.4742    0.3934 H   0  0  0  0  0
    8.4733    3.9365    0.6439 H   0  0  0  0  0
    6.6804    5.2923    1.6521 H   0  0  0  0  0
    2.8193    2.2854    3.2811 H   0  0  0  0  0
    2.4933    0.5886    3.0358 H   0  0  0  0  0
    1.9515   -0.1315    0.4705 H   0  0  0  0  0
    0.6304    0.4597   -1.4642 H   0  0  0  0  0
   -0.0344    4.3896    0.1838 H   0  0  0  0  0
    1.4118    3.8421    2.0682 H   0  0  0  0  0
   -1.7260    1.0473   -2.0122 H   0  0  0  0  0
   -2.8410    1.4146   -4.1634 H   0  0  0  0  0
   -2.3217    3.4313   -5.5141 H   0  0  0  0  0
   -0.6941    5.0806   -4.6831 H   0  0  0  0  0
    1.8706    7.8080   -2.0222 H   0  0  0  0  0
    4.6314   -1.6649   -0.2059 H   0  0  0  0  0
    3.5044   -2.7124    0.6182 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  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 54  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 55  1  0  0  0
 33 56  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL69221

>  <PubChem CID>
15654734

>  <Formula>
C25H19F3N6O3

>  <Molecular Weight>
508.461000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC(=O)C1=C2C(=CC=C1)N=C(N2CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)OCC(F)(F)F

>  <Isomeric SMILES>
COC(=O)C1=C2C(=CC=C1)N=C(N2CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)OCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H19F3N6O3/c1-36-23(35)19-7-4-8-20-21(19)34(24(29-20)37-14-25(26,27)28)13-15-9-11-16(12-10-15)17-5-2-3-6-18(17)22-30-32-33-31-22/h2-12H,13-14H2,1H3,(H,30,31,32,33)

>  <InChI Key>
BSQODZCCWHMNPZ-UHFFFAOYSA-N

