
 SCHEMBL3163790

 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.5792    0.8387    1.1301 C   0  0  0  0  0
   -1.5357    0.0744    0.3513 C   0  0  0  0  0
   -0.2737    0.6770    0.1651 C   0  0  0  0  0
    0.7623   -0.0084   -0.4653 C   0  0  0  0  0
    0.5508   -1.3043   -0.9303 C   0  0  0  0  0
   -0.6915   -1.9391   -0.7645 C   0  0  0  0  0
   -1.7310   -1.2402   -0.1242 C   0  0  0  0  0
   -2.9386   -1.8629    0.0409 O   0  0  0  0  0
   -0.7922   -3.3392   -1.2974 C   0  0  0  0  0
    0.1760   -3.8325   -1.8799 O   0  0  0  0  0
   -2.0540   -4.1416   -1.1319 C   0  0  0  0  0
   -0.1063    1.9256    0.7001 O   0  0  0  0  0
    0.6899    2.8270   -0.0688 C   0  0  0  0  0
    0.2085    4.2154    0.2651 C   0  0  0  0  0
   -0.6506    4.9065   -0.6003 C   0  0  0  0  0
   -1.1231    6.1771   -0.2621 C   0  0  0  0  0
   -0.7400    6.7669    0.9429 C   0  0  0  0  0
    0.0777    6.0635    1.8307 C   0  0  0  0  0
    0.5603    4.8010    1.4886 C   0  0  0  0  0
   -1.2783    8.0032    1.2238 O   0  0  0  0  0
   -0.4926    8.8975    1.9375 C   0  0  0  0  0
    0.8414    8.9336    1.7161 N   0  0  0  0  0
    1.5583    9.8070    2.4477 C   0  0  0  0  0
    0.9994   10.6647    3.3764 C   0  0  0  0  0
   -0.3858   10.6359    3.5657 C   0  0  0  0  0
   -1.1492    9.7325    2.8241 C   0  0  0  0  0
   -1.0207   11.5316    4.5176 C   0  0  0  0  0
   -0.4141   12.5845    5.0950 N   0  0  0  0  0
   -1.4246   13.0614    5.8369 N   0  0  0  0  0
   -2.5730   12.3798    5.7730 N   0  0  0  0  0
   -2.3286   11.3939    4.9220 N   0  0  0  0  0
   -2.3926    0.7267    2.2029 H   0  0  0  0  0
   -3.6005    0.5159    0.9207 H   0  0  0  0  0
   -2.5573    1.9044    0.8761 H   0  0  0  0  0
    1.7489    0.4313   -0.5770 H   0  0  0  0  0
    1.3753   -1.8266   -1.4140 H   0  0  0  0  0
   -3.6397   -1.2123    0.1930 H   0  0  0  0  0
   -2.8803   -3.6704   -1.6695 H   0  0  0  0  0
   -2.2838   -4.2816   -0.0730 H   0  0  0  0  0
   -1.9028   -5.1346   -1.5686 H   0  0  0  0  0
    0.5932    2.6508   -1.1480 H   0  0  0  0  0
    1.7449    2.7219    0.2116 H   0  0  0  0  0
   -0.9658    4.4562   -1.5393 H   0  0  0  0  0
   -1.7895    6.7060   -0.9383 H   0  0  0  0  0
    0.3537    6.4874    2.7921 H   0  0  0  0  0
    1.1992    4.2682    2.1884 H   0  0  0  0  0
    2.6292    9.7953    2.2652 H   0  0  0  0  0
    1.6345   11.3414    3.9395 H   0  0  0  0  0
   -2.2268    9.6675    2.9342 H   0  0  0  0  0
   -1.3294   13.8943    6.4111 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 49  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 50  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3163790

>  <PubChem CID>
11596869

>  <Formula>
C22H19N5O4

>  <Molecular Weight>
417.425000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=C(C=C2)OC3=NC=CC(=C3)C4=NNN=N4

>  <Isomeric SMILES>
CC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=C(C=C2)OC3=NC=CC(=C3)C4=NNN=N4

>  <InChI Std. ID>
InChI=1S/C22H19N5O4/c1-13-19(8-7-18(14(2)28)21(13)29)30-12-15-3-5-17(6-4-15)31-20-11-16(9-10-23-20)22-24-26-27-25-22/h3-11,29H,12H2,1-2H3,(H,24,25,26,27)

>  <InChI Key>
AJLRUYZRQDKJFI-UHFFFAOYSA-N

