
 CHEMBL22837

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.1167   -4.2280   -0.4436 C   0  0  0  0  0
    1.2029   -3.8428   -1.4034 C   0  0  0  0  0
    0.8696   -3.7507   -2.7073 N   0  0  0  0  0
    1.8262   -3.3809   -3.6017 C   0  0  0  0  0
    3.1374   -3.0985   -3.2086 C   0  0  0  0  0
    3.4722   -3.2013   -1.8464 C   0  0  0  0  0
    2.4826   -3.5689   -0.9366 C   0  0  0  0  0
    4.7632   -2.8975   -1.5089 O   0  0  0  0  0
    5.2894   -3.2110   -0.2181 C   0  0  0  0  0
    6.1235   -4.4690   -0.2654 C   0  0  0  0  0
    7.4765   -4.4268    0.0967 C   0  0  0  0  0
    8.2689   -5.5760    0.0239 C   0  0  0  0  0
    7.7340   -6.8008   -0.4068 C   0  0  0  0  0
    6.3695   -6.8476   -0.7204 C   0  0  0  0  0
    5.5750   -5.6961   -0.6567 C   0  0  0  0  0
    8.6000   -7.9924   -0.5220 C   0  0  0  0  0
    9.2258   -8.4712    0.6507 C   0  0  0  0  0
   10.0702   -9.5816    0.6325 C   0  0  0  0  0
   10.3041  -10.2503   -0.5611 C   0  0  0  0  0
    9.6899   -9.8074   -1.7321 C   0  0  0  0  0
    8.8411   -8.6808   -1.7366 C   0  0  0  0  0
    8.2649   -8.2727   -3.0166 C   0  0  0  0  0
    7.9353   -9.1337   -4.0003 N   0  0  0  0  0
    7.4759   -8.2776   -4.9227 N   0  0  0  0  0
    7.5119   -6.9851   -4.5946 N   0  0  0  0  0
    8.0299   -6.9650   -3.3756 N   0  0  0  0  0
    4.1881   -2.7116   -4.1815 C   0  0  0  0  0
    3.9468   -2.3589   -5.3294 O   0  0  0  0  0
    1.3600   -3.3171   -5.0270 C   0  0  0  0  0
    0.4553   -5.0371    0.2122 H   0  0  0  0  0
   -0.7707   -4.5788   -0.9806 H   0  0  0  0  0
   -0.1669   -3.3655    0.1668 H   0  0  0  0  0
    2.6592   -3.6477    0.1275 H   0  0  0  0  0
    4.5501   -3.2700    0.5837 H   0  0  0  0  0
    5.9310   -2.3618    0.0488 H   0  0  0  0  0
    7.9362   -3.4954    0.4188 H   0  0  0  0  0
    9.3236   -5.5034    0.2833 H   0  0  0  0  0
    5.9146   -7.7804   -1.0479 H   0  0  0  0  0
    4.5309   -5.7732   -0.9389 H   0  0  0  0  0
    9.0489   -7.9694    1.6020 H   0  0  0  0  0
   10.5417   -9.9219    1.5506 H   0  0  0  0  0
   10.9630  -11.1140   -0.5849 H   0  0  0  0  0
    9.8887  -10.3433   -2.6594 H   0  0  0  0  0
    7.1218   -8.5889   -5.8234 H   0  0  0  0  0
    5.2303   -2.7449   -3.8254 H   0  0  0  0  0
    1.9574   -3.9796   -5.6605 H   0  0  0  0  0
    1.4064   -2.2907   -5.4026 H   0  0  0  0  0
    0.3179   -3.6464   -5.1063 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  2  0  0  0
 27 45  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL22837

>  <PubChem CID>
14950502

>  <Formula>
C22H19N5O2

>  <Molecular Weight>
385.427000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H19N5O2/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/h3-12H,13H2,1-2H3,(H,24,25,26,27)

>  <InChI Key>
YKXWSALUAAWVHP-UHFFFAOYSA-N

