Mrv1909 02092022402D          

 30 32  0  0  0  0            999 V2000
    0.0000   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 14 23  1  0  0  0  0
 30 29  3  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07401

> <DATABASE_NAME>
drugbank

> <SMILES>
CO\C=C(\C(=O)OC)C1=C(OC2=NC=NC(OC3=CC=CC=C3C#N)=C2)C=CC=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_NEUTRAL_MICROSPECIES_CHARGE>
0.9887499639554792

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9404480983881345

> <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

> <DRUGBANK_ID>
DB07401

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Azoxystrobin

$$$$