
 CHEMBL22945

 55 59  0  0  0  0  0  0  0  0999 V2000
    2.2775   -1.7110   -2.9731 C   0  0  0  0  0
    3.6712   -1.4143   -2.5072 C   0  0  0  0  0
    4.4504   -0.6742   -3.3159 N   0  0  0  0  0
    5.7126   -0.3682   -2.9072 C   0  0  0  0  0
    6.2526   -0.7749   -1.6676 C   0  0  0  0  0
    5.4124   -1.5897   -0.8668 C   0  0  0  0  0
    4.1101   -1.8781   -1.2789 C   0  0  0  0  0
    5.9251   -2.0308    0.3295 O   0  0  0  0  0
    5.4333   -3.2401    0.9178 C   0  0  0  0  0
    6.2867   -4.4487    0.5934 C   0  0  0  0  0
    6.6635   -5.3238    1.6200 C   0  0  0  0  0
    7.4667   -6.4376    1.3532 C   0  0  0  0  0
    7.9114   -6.7214    0.0522 C   0  0  0  0  0
    7.4760   -5.8798   -0.9815 C   0  0  0  0  0
    6.6744   -4.7609   -0.7157 C   0  0  0  0  0
    8.8014   -7.8762   -0.1968 C   0  0  0  0  0
    8.3429   -9.1595    0.1818 C   0  0  0  0  0
    9.1220  -10.3047    0.0049 C   0  0  0  0  0
   10.3813  -10.1996   -0.5672 C   0  0  0  0  0
   10.8558   -8.9498   -0.9635 C   0  0  0  0  0
   10.0887   -7.7781   -0.7826 C   0  0  0  0  0
   10.6881   -6.5108   -1.1966 C   0  0  0  0  0
   11.5243   -6.3863   -2.2487 N   0  0  0  0  0
   11.7863   -5.0728   -2.1876 N   0  0  0  0  0
   11.1999   -4.3998   -1.1939 N   0  0  0  0  0
   10.5003   -5.3165   -0.5405 N   0  0  0  0  0
    7.6253   -0.3925   -1.2327 C   0  0  0  0  0
    8.0527    0.9436   -1.2329 C   0  0  0  0  0
    9.3534    1.2481   -0.8537 C   0  0  0  0  0
   10.2509    0.3319   -0.4412 N   0  0  0  0  0
    9.8238   -0.9466   -0.4053 C   0  0  0  0  0
    8.5549   -1.3477   -0.7972 C   0  0  0  0  0
    6.4784    0.4518   -3.9087 C   0  0  0  0  0
    2.0671   -2.7822   -2.8890 H   0  0  0  0  0
    2.1480   -1.4239   -4.0213 H   0  0  0  0  0
    1.5533   -1.1548   -2.3700 H   0  0  0  0  0
    3.4131   -2.4358   -0.6686 H   0  0  0  0  0
    4.3866   -3.4664    0.7036 H   0  0  0  0  0
    5.4746   -3.0624    1.9995 H   0  0  0  0  0
    6.3512   -5.1396    2.6457 H   0  0  0  0  0
    7.7631   -7.0772    2.1825 H   0  0  0  0  0
    7.7779   -6.0733   -2.0091 H   0  0  0  0  0
    6.3817   -4.1258   -1.5481 H   0  0  0  0  0
    7.3529   -9.2721    0.6226 H   0  0  0  0  0
    8.7418  -11.2750    0.3145 H   0  0  0  0  0
   10.9967  -11.0848   -0.7056 H   0  0  0  0  0
   11.8482   -8.8872   -1.4087 H   0  0  0  0  0
   12.3977   -4.6118   -2.8557 H   0  0  0  0  0
    7.3902    1.7522   -1.5234 H   0  0  0  0  0
    9.7148    2.2721   -0.8727 H   0  0  0  0  0
   10.5459   -1.6731   -0.0415 H   0  0  0  0  0
    8.3055   -2.4014   -0.7439 H   0  0  0  0  0
    7.5049    0.0923   -4.0218 H   0  0  0  0  0
    6.4775    1.5064   -3.6185 H   0  0  0  0  0
    6.0055    0.3864   -4.8954 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 33  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 37  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  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 48  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
 33 53  1  0  0  0
 33 54  1  0  0  0
 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL22945

>  <PubChem CID>
14950506

>  <Formula>
C26H22N6O

>  <Molecular Weight>
434.503000

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

>  <XlogP>
4.5

>  <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)C5=CC=NC=C5)C

>  <Isomeric SMILES>
CC1=NC(=C(C(=C1)OCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C5=CC=NC=C5)C

>  <InChI Std. ID>
InChI=1S/C26H22N6O/c1-17-15-24(25(18(2)28-17)21-11-13-27-14-12-21)33-16-19-7-9-20(10-8-19)22-5-3-4-6-23(22)26-29-31-32-30-26/h3-15H,16H2,1-2H3,(H,29,30,31,32)

>  <InChI Key>
NEOQAUFUNSIZIU-UHFFFAOYSA-N

