AZO
  Mrv1652307282022152D          

 30 32  0  0  0  0            999 V2000
    2.6128   -0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -1.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -0.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006202

> <DATABASE_NAME>
CDB

> <SMILES>
CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=NC=NC(OC2=CC=CC=C2C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+

> <INCHI_KEY>
WFDXOXNFNRHQEC-GHRIWEEISA-N

> <FORMULA>
C22H17N3O5

> <MOLECULAR_WEIGHT>
403.3875

> <EXACT_MASS>
403.116820669

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.769038451482615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.224752650000001

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9404610364265847

> <JCHEM_POLAR_SURFACE_AREA>
103.56

> <JCHEM_REFRACTIVITY>
108.73599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006202

> <GENERIC_NAME>
Azoxystrobin

$$$$