
 CHEMBL283372

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.3227    0.0284    0.3781 C   0  0  0  0  0
    1.7508   -0.9743   -0.6507 C   0  0  0  0  0
    0.8809   -1.2447   -1.6461 N   0  0  0  0  0
    1.2506   -2.1273   -2.6089 C   0  0  0  0  0
    2.5010   -2.7558   -2.6202 C   0  0  0  0  0
    3.3672   -2.4931   -1.5462 C   0  0  0  0  0
    3.0026   -1.5669   -0.5725 C   0  0  0  0  0
    4.5484   -3.1884   -1.5418 O   0  0  0  0  0
    5.2791   -3.2405   -0.3139 C   0  0  0  0  0
    6.1688   -4.4583   -0.3484 C   0  0  0  0  0
    7.5578   -4.3449   -0.2309 C   0  0  0  0  0
    8.3675   -5.4836   -0.2953 C   0  0  0  0  0
    7.8111   -6.7602   -0.4781 C   0  0  0  0  0
    6.4146   -6.8690   -0.5503 C   0  0  0  0  0
    5.6041   -5.7333   -0.4904 C   0  0  0  0  0
    8.6766   -7.9490   -0.5968 C   0  0  0  0  0
    9.4661   -8.3125    0.5160 C   0  0  0  0  0
   10.2978   -9.4333    0.4890 C   0  0  0  0  0
   10.3555  -10.2237   -0.6509 C   0  0  0  0  0
    9.5829   -9.8904   -1.7630 C   0  0  0  0  0
    8.7455   -8.7557   -1.7593 C   0  0  0  0  0
    7.9944   -8.4605   -2.9779 C   0  0  0  0  0
    7.5106   -9.4034   -3.8111 N   0  0  0  0  0
    6.9308   -8.6260   -4.7364 N   0  0  0  0  0
    7.0423   -7.3084   -4.5538 N   0  0  0  0  0
    7.7340   -7.1871   -3.4298 N   0  0  0  0  0
    2.8971   -3.7110   -3.7124 C   0  0  0  0  0
    2.5460   -5.0377   -3.3459 O   0  0  0  0  0
    0.2170   -2.3894   -3.6668 C   0  0  0  0  0
    1.5621   -0.3277    1.3854 H   0  0  0  0  0
    0.2419    0.1955    0.3305 H   0  0  0  0  0
    1.8300    0.9821    0.2047 H   0  0  0  0  0
    3.6625   -1.2941    0.2416 H   0  0  0  0  0
    4.6196   -3.3390    0.5573 H   0  0  0  0  0
    5.8743   -2.3249   -0.2180 H   0  0  0  0  0
    8.0267   -3.3713   -0.1087 H   0  0  0  0  0
    9.4474   -5.3658   -0.2278 H   0  0  0  0  0
    5.9468   -7.8429   -0.6798 H   0  0  0  0  0
    4.5258   -5.8473   -0.5729 H   0  0  0  0  0
    9.4244   -7.7168    1.4271 H   0  0  0  0  0
   10.8947   -9.6886    1.3609 H   0  0  0  0  0
   11.0000  -11.0985   -0.6793 H   0  0  0  0  0
    9.6436  -10.5196   -2.6501 H   0  0  0  0  0
    6.4363   -9.0125   -5.5367 H   0  0  0  0  0
    3.9721   -3.6692   -3.9205 H   0  0  0  0  0
    2.4028   -3.4726   -4.6587 H   0  0  0  0  0
    3.1482   -5.2705   -2.6174 H   0  0  0  0  0
   -0.0129   -3.4579   -3.7234 H   0  0  0  0  0
    0.5677   -2.0355   -4.6409 H   0  0  0  0  0
   -0.7152   -1.8620   -3.4373 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 29  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 33  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  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 44  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL283372

>  <PubChem CID>
14950499

>  <Formula>
C22H21N5O2

>  <Molecular Weight>
387.443000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H21N5O2/c1-14-11-21(20(12-28)15(2)23-14)29-13-16-7-9-17(10-8-16)18-5-3-4-6-19(18)22-24-26-27-25-22/h3-11,28H,12-13H2,1-2H3,(H,24,25,26,27)

>  <InChI Key>
OPYWNKJNNIRHJT-UHFFFAOYSA-N

