
 CHEMBL285560

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.0350   -0.1363   -2.4891 C   0  0  0  0  0
    4.4762   -0.1117   -2.9706 C   0  0  0  0  0
    5.0776    1.2655   -2.8720 C   0  0  0  0  0
    5.0401    2.0340   -3.9821 N   0  0  0  0  0
    5.5578    3.2941   -3.9316 C   0  0  0  0  0
    6.1624    3.7997   -2.7743 C   0  0  0  0  0
    6.2027    2.9805   -1.6359 C   0  0  0  0  0
    5.6206    1.7145   -1.6771 C   0  0  0  0  0
    6.7389    3.4828   -0.4777 O   0  0  0  0  0
    7.5649    2.5952    0.2784 C   0  0  0  0  0
    8.9625    3.1563    0.3457 C   0  0  0  0  0
    9.3162    4.0884    1.3266 C   0  0  0  0  0
   10.6105    4.6172    1.3661 C   0  0  0  0  0
   11.5820    4.2332    0.4267 C   0  0  0  0  0
   11.2165    3.2945   -0.5507 C   0  0  0  0  0
    9.9203    2.7740   -0.6009 C   0  0  0  0  0
   12.9499    4.7892    0.4844 C   0  0  0  0  0
   13.7030    4.5820    1.6618 C   0  0  0  0  0
   15.0138    5.0460    1.7880 C   0  0  0  0  0
   15.6109    5.7243    0.7343 C   0  0  0  0  0
   14.8936    5.9409   -0.4414 C   0  0  0  0  0
   13.5642    5.4907   -0.5813 C   0  0  0  0  0
   12.8772    5.7904   -1.8331 C   0  0  0  0  0
   13.4682    5.7482   -3.0435 N   0  0  0  0  0
   12.4363    6.1058   -3.8207 N   0  0  0  0  0
   11.2920    6.3824   -3.1915 N   0  0  0  0  0
   11.5632    6.1897   -1.9084 N   0  0  0  0  0
    7.0201    5.7270   -2.6945 I   0  0  0  0  0
    5.4227    4.0566   -5.2262 C   0  0  0  0  0
    6.6028    3.8219   -6.1570 C   0  0  0  0  0
    2.6251   -1.1474   -2.5768 H   0  0  0  0  0
    2.4086    0.5383   -3.0823 H   0  0  0  0  0
    2.9598    0.1700   -1.4402 H   0  0  0  0  0
    4.5181   -0.4494   -4.0132 H   0  0  0  0  0
    5.0799   -0.8198   -2.3905 H   0  0  0  0  0
    5.5728    1.0843   -0.7971 H   0  0  0  0  0
    7.6140    1.5738   -0.1171 H   0  0  0  0  0
    7.1426    2.5217    1.2876 H   0  0  0  0  0
    8.5842    4.4202    2.0595 H   0  0  0  0  0
   10.8536    5.3500    2.1331 H   0  0  0  0  0
   11.9394    2.9691   -1.2959 H   0  0  0  0  0
    9.6625    2.0735   -1.3919 H   0  0  0  0  0
   13.2647    4.0339    2.4954 H   0  0  0  0  0
   15.5667    4.8700    2.7073 H   0  0  0  0  0
   16.6317    6.0865    0.8236 H   0  0  0  0  0
   15.3745    6.4780   -1.2579 H   0  0  0  0  0
   12.5161    6.1683   -4.8314 H   0  0  0  0  0
    5.2700    5.1258   -5.0528 H   0  0  0  0  0
    4.5089    3.7190   -5.7333 H   0  0  0  0  0
    7.5464    4.1415   -5.7044 H   0  0  0  0  0
    6.4657    4.3823   -7.0875 H   0  0  0  0  0
    6.6973    2.7611   -6.4135 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  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 29  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 36  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  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 47  1  0  0  0
 26 27  2  0  0  0
 29 30  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL285560

>  <PubChem CID>
14950512

>  <Formula>
C23H22IN5O

>  <Molecular Weight>
511.367000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C23H22IN5O/c1-3-17-13-21(22(24)20(4-2)25-17)30-14-15-9-11-16(12-10-15)18-7-5-6-8-19(18)23-26-28-29-27-23/h5-13H,3-4,14H2,1-2H3,(H,26,27,28,29)

>  <InChI Key>
CJOUEUPOWAKVHI-UHFFFAOYSA-N

