
 CHEMBL22879

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.8830    0.6278   -2.1614 C   0  0  0  0  0
    4.3174    0.7923   -2.6379 C   0  0  0  0  0
    4.8240    2.1932   -2.4133 C   0  0  0  0  0
    4.6512    3.0730   -3.4228 N   0  0  0  0  0
    5.0443    4.3614   -3.2374 C   0  0  0  0  0
    5.6481    4.7944   -2.0524 C   0  0  0  0  0
    5.8591    3.8611   -1.0251 C   0  0  0  0  0
    5.4025    2.5542   -1.2010 C   0  0  0  0  0
    6.4085    4.3091    0.1471 O   0  0  0  0  0
    7.2121    3.4076    0.9180 C   0  0  0  0  0
    8.6616    3.8291    0.8640 C   0  0  0  0  0
    9.6335    2.9759    0.3295 C   0  0  0  0  0
   10.9789    3.3575    0.3077 C   0  0  0  0  0
   11.3912    4.6053    0.8038 C   0  0  0  0  0
   10.4052    5.4647    1.3127 C   0  0  0  0  0
    9.0621    5.0753    1.3605 C   0  0  0  0  0
   12.8178    4.9958    0.7664 C   0  0  0  0  0
   13.4722    5.0021   -0.4865 C   0  0  0  0  0
   14.8130    5.3734   -0.6164 C   0  0  0  0  0
   15.5339    5.7591    0.5044 C   0  0  0  0  0
   14.9139    5.7686    1.7531 C   0  0  0  0  0
   13.5650    5.3827    1.9054 C   0  0  0  0  0
   13.0115    5.3882    3.2557 C   0  0  0  0  0
   13.3051    6.3198    4.1839 N   0  0  0  0  0
   12.5679    5.8716    5.2094 N   0  0  0  0  0
   11.8774    4.7490    4.9927 N   0  0  0  0  0
   12.1616    4.4206    3.7403 N   0  0  0  0  0
    6.0156    6.2237   -1.8953 C   0  0  0  0  0
    5.2126    7.1006   -2.2089 O   0  0  0  0  0
    7.3811    6.5726   -1.3706 C   0  0  0  0  0
    4.7764    5.2787   -4.3964 C   0  0  0  0  0
    2.5372   -0.3938   -2.3484 H   0  0  0  0  0
    2.2100    1.3154   -2.6850 H   0  0  0  0  0
    2.7951    0.8243   -1.0876 H   0  0  0  0  0
    4.3744    0.5580   -3.7077 H   0  0  0  0  0
    4.9693    0.0740   -2.1269 H   0  0  0  0  0
    5.4474    1.8161   -0.4094 H   0  0  0  0  0
    7.1262    2.3590    0.6205 H   0  0  0  0  0
    6.8675    3.4630    1.9574 H   0  0  0  0  0
    9.3589    2.0001   -0.0645 H   0  0  0  0  0
   11.7133    2.6613   -0.0932 H   0  0  0  0  0
   10.6773    6.4476    1.6922 H   0  0  0  0  0
    8.3269    5.7572    1.7834 H   0  0  0  0  0
   12.9249    4.7235   -1.3857 H   0  0  0  0  0
   15.2862    5.3657   -1.5949 H   0  0  0  0  0
   16.5765    6.0524    0.4114 H   0  0  0  0  0
   15.4950    6.0710    2.6234 H   0  0  0  0  0
   12.5343    6.3542    6.1029 H   0  0  0  0  0
    8.0706    5.7296   -1.4589 H   0  0  0  0  0
    7.2985    6.8910   -0.3279 H   0  0  0  0  0
    7.7926    7.3924   -1.9678 H   0  0  0  0  0
    5.6692    5.8560   -4.6545 H   0  0  0  0  0
    3.9491    5.9557   -4.1643 H   0  0  0  0  0
    4.4944    4.7025   -5.2845 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  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 48  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 49  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL22879

>  <PubChem CID>
14950510

>  <Formula>
C24H23N5O2

>  <Molecular Weight>
413.481000

>  <IUPAC Name>
1-[6-ethyl-2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridin-3-yl]ethanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NC(=C(C(=C1)OCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)C)C

>  <Isomeric SMILES>
CCC1=NC(=C(C(=C1)OCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)C)C

>  <InChI Std. ID>
InChI=1S/C24H23N5O2/c1-4-19-13-22(23(16(3)30)15(2)25-19)31-14-17-9-11-18(12-10-17)20-7-5-6-8-21(20)24-26-28-29-27-24/h5-13H,4,14H2,1-3H3,(H,26,27,28,29)

>  <InChI Key>
BBCQDKOVDIEREV-UHFFFAOYSA-N

