
 CHEMBL22391

 46 49  0  0  0  0  0  0  0  0999 V2000
    2.0969   -5.9667    1.4176 C   0  0  0  0  0
    2.7332   -4.6977    1.9000 C   0  0  0  0  0
    2.2122   -4.1202    3.0024 N   0  0  0  0  0
    2.8013   -2.9931    3.4825 C   0  0  0  0  0
    3.9330   -2.4284    2.8806 C   0  0  0  0  0
    4.4630   -3.0396    1.7314 C   0  0  0  0  0
    3.8326   -4.1773    1.2311 C   0  0  0  0  0
    5.6040   -2.4955    1.1952 O   0  0  0  0  0
    6.1536   -3.0267   -0.0180 C   0  0  0  0  0
    6.8211   -4.3747    0.1501 C   0  0  0  0  0
    7.5748   -4.6752    1.2873 C   0  0  0  0  0
    8.1369   -5.9465    1.4479 C   0  0  0  0  0
    7.9555   -6.9709    0.4946 C   0  0  0  0  0
    7.2155   -6.6407   -0.6511 C   0  0  0  0  0
    6.6850   -5.3567   -0.8374 C   0  0  0  0  0
    8.4636   -8.3484    0.7553 C   0  0  0  0  0
    8.2882   -8.8698    2.0643 C   0  0  0  0  0
    8.7100  -10.1503    2.4315 C   0  0  0  0  0
    9.3084  -10.9690    1.4915 C   0  0  0  0  0
    9.4801  -10.5036    0.1905 C   0  0  0  0  0
    9.0754   -9.2036   -0.1965 C   0  0  0  0  0
    9.3360   -8.8393   -1.5837 C   0  0  0  0  0
    9.1900   -9.6934   -2.6196 N   0  0  0  0  0
    9.5861   -8.9118   -3.6326 N   0  0  0  0  0
    9.9536   -7.6700   -3.3085 N   0  0  0  0  0
    9.8117   -7.6128   -1.9907 N   0  0  0  0  0
    4.8464   -0.6919    3.6696 I   0  0  0  0  0
    2.1473   -2.4273    4.7096 C   0  0  0  0  0
    1.6998   -5.8317    0.4063 H   0  0  0  0  0
    1.2737   -6.2658    2.0738 H   0  0  0  0  0
    2.8340   -6.7767    1.4079 H   0  0  0  0  0
    4.1836   -4.6980    0.3510 H   0  0  0  0  0
    6.9186   -2.3173   -0.3534 H   0  0  0  0  0
    5.3827   -3.0414   -0.7973 H   0  0  0  0  0
    7.7071   -3.9316    2.0694 H   0  0  0  0  0
    8.7092   -6.1350    2.3528 H   0  0  0  0  0
    7.0259   -7.3845   -1.4226 H   0  0  0  0  0
    6.1323   -5.1469   -1.7513 H   0  0  0  0  0
    7.7912   -8.2716    2.8281 H   0  0  0  0  0
    8.5606  -10.5012    3.4495 H   0  0  0  0  0
    9.6371  -11.9706    1.7620 H   0  0  0  0  0
    9.9492  -11.1662   -0.5381 H   0  0  0  0  0
    9.6097   -9.2428   -4.5911 H   0  0  0  0  0
    1.2653   -3.0181    4.9833 H   0  0  0  0  0
    1.8072   -1.4026    4.5335 H   0  0  0  0  0
    2.8338   -2.4541    5.5617 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 28 44  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL22391

>  <PubChem CID>
14950496

>  <Formula>
C21H18IN5O

>  <Molecular Weight>
483.313000

>  <IUPAC Name>
3-iodo-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC(=C(C(=C1)OCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)I)C

>  <Isomeric SMILES>
CC1=NC(=C(C(=C1)OCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)I)C

>  <InChI Std. ID>
InChI=1S/C21H18IN5O/c1-13-11-19(20(22)14(2)23-13)28-12-15-7-9-16(10-8-15)17-5-3-4-6-18(17)21-24-26-27-25-21/h3-11H,12H2,1-2H3,(H,24,25,26,27)

>  <InChI Key>
GJZOSMHVDZVSHB-UHFFFAOYSA-N

