667639
  -OEChem-02092017483D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.9869    1.6420    0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716   -2.0059    0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    2.5298   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -0.7432   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -0.2780   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    0.0770   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.5670   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    0.3597    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    1.0023    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    1.0027   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -1.2929    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.1202   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    0.7304    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -1.0194    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    1.2763   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -1.3922   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -0.4668   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    0.2652    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -1.6235   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    1.4095    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    1.9391    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    1.8103   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -2.2949    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -1.8608   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -2.3263   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    0.4716    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863    1.2908    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797   -2.8281    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    2.5392   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0092   -1.6137   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08399

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+

> <INCHI_KEY>
CDRPUGZCRXZLFL-OWOJBTEDSA-N

> <FORMULA>
C14H12O4

> <MOLECULAR_WEIGHT>
244.246

> <EXACT_MASS>
244.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04939037518480559

> <JCHEM_AVERAGE_POLARIZABILITY>
25.458696611337054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
3.0988255646666665

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.99495200373355

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.405793112852761

> <JCHEM_PKA_STRONGEST_BASIC>
-6.17802613894337

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
69.4364

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin

> <JCHEM_VEBER_RULE>
0

$$$$