3034285
  -OEChem-02092017403D

 47 49  0     0  0  0  0  0  0999 V2000
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    3.2635   -0.1857    1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -0.0882    1.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -1.5619   -2.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -2.3148    1.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -0.2840   -1.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.4881   -0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    3.0554    0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    0.6062   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    1.0402    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.7779   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    1.4578   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    2.3558   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    2.7734   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    3.2225   -0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -0.0206    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -1.1781    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068   -1.7508   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    0.0292    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -0.2160    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -0.4355    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    0.6013    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -1.7474    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.3204   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -2.0285    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8947   -0.9946   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.5062   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -0.3239    3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -2.7305   -2.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    1.9568    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452    1.1222   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    2.7260    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    3.4485   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    4.2475   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -2.7783   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.2458    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321   -2.5560    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    1.1148   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951   -3.0523    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8435   -1.2136   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -0.7232   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1748   -1.0356    3.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970    0.6256    3.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917   -0.6919    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -3.5434   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -3.0483   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -2.4982   -3.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
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 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07401

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WFDXOXNFNRHQEC-GHRIWEEISA-N/SDF?record_type=3d

> <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

$$$$