
 CHEMBL283742

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.3698   -0.6849   -2.4184 C   0  0  0  0  0
    5.6396    0.0739   -2.7697 C   0  0  0  0  0
    5.5156    1.5360   -2.4283 C   0  0  0  0  0
    5.0142    2.3476   -3.3864 N   0  0  0  0  0
    4.8592    3.6689   -3.1038 C   0  0  0  0  0
    5.1821    4.2040   -1.8548 C   0  0  0  0  0
    5.7230    3.3515   -0.8756 C   0  0  0  0  0
    5.8725    1.9977   -1.1661 C   0  0  0  0  0
    6.0634    3.9107    0.3281 O   0  0  0  0  0
    7.1156    3.3367    1.1095 C   0  0  0  0  0
    8.5081    3.7517    0.6837 C   0  0  0  0  0
    8.7414    4.6761   -0.3356 C   0  0  0  0  0
   10.0441    5.0487   -0.6809 C   0  0  0  0  0
   11.1687    4.5611    0.0108 C   0  0  0  0  0
   10.9212    3.6519    1.0503 C   0  0  0  0  0
    9.6180    3.2363    1.3671 C   0  0  0  0  0
   12.5282    5.0732   -0.3182 C   0  0  0  0  0
   12.6587    6.4687   -0.5464 C   0  0  0  0  0
   13.8762    7.0722   -0.8668 C   0  0  0  0  0
   15.0216    6.3005   -0.9477 C   0  0  0  0  0
   14.9400    4.9308   -0.7095 C   0  0  0  0  0
   13.7110    4.2973   -0.4032 C   0  0  0  0  0
   13.7619    2.8513   -0.2091 C   0  0  0  0  0
   14.7797    2.2179    0.4112 N   0  0  0  0  0
   14.3824    0.9485    0.2920 N   0  0  0  0  0
   13.2210    0.7529   -0.3408 N   0  0  0  0  0
   12.8190    1.9702   -0.6816 N   0  0  0  0  0
    5.0446    5.6576   -1.6160 C   0  0  0  0  0
    5.4289    6.5132   -2.3957 O   0  0  0  0  0
    4.4229    5.8813   -0.4315 O   0  0  0  0  0
    4.3925    7.2548   -0.0422 C   0  0  0  0  0
    4.3129    4.5000   -4.2283 C   0  0  0  0  0
    4.4809   -1.7454   -2.6648 H   0  0  0  0  0
    3.5101   -0.2948   -2.9741 H   0  0  0  0  0
    4.1415   -0.6062   -1.3500 H   0  0  0  0  0
    5.8445   -0.0301   -3.8418 H   0  0  0  0  0
    6.4975   -0.3623   -2.2443 H   0  0  0  0  0
    6.2467    1.2867   -0.4412 H   0  0  0  0  0
    7.0329    2.2484    1.1867 H   0  0  0  0  0
    6.9640    3.7211    2.1258 H   0  0  0  0  0
    7.9209    5.1370   -0.8781 H   0  0  0  0  0
   10.1643    5.7549   -1.5010 H   0  0  0  0  0
   11.7411    3.2532    1.6433 H   0  0  0  0  0
    9.4804    2.5177    2.1727 H   0  0  0  0  0
   11.7874    7.1182   -0.4637 H   0  0  0  0  0
   13.9211    8.1433   -1.0452 H   0  0  0  0  0
   15.9765    6.7577   -1.1924 H   0  0  0  0  0
   15.8535    4.3402   -0.7749 H   0  0  0  0  0
   14.9287    0.1723    0.6568 H   0  0  0  0  0
    3.9860    7.3113    0.9713 H   0  0  0  0  0
    3.7443    7.8257   -0.7128 H   0  0  0  0  0
    5.4035    7.6760   -0.0276 H   0  0  0  0  0
    5.0571    5.2248   -4.5716 H   0  0  0  0  0
    3.4019    5.0200   -3.9178 H   0  0  0  0  0
    4.0564    3.8669   -5.0855 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  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 32  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 38  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  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 49  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
 32 53  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL283742

>  <PubChem CID>
14950508

>  <Formula>
C24H23N5O3

>  <Molecular Weight>
429.480000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C24H23N5O3/c1-4-18-13-21(22(15(2)25-18)24(30)31-3)32-14-16-9-11-17(12-10-16)19-7-5-6-8-20(19)23-26-28-29-27-23/h5-13H,4,14H2,1-3H3,(H,26,27,28,29)

>  <InChI Key>
OFWJFZFMDUHKNG-UHFFFAOYSA-N

