736186
  -OEChem-02112006153D

 24 24  0     0  0  0  0  0  0999 V2000
   -3.7921   -0.6393   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    1.9890   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -1.0510   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879    1.0654    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    0.1666    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.3663   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    1.2192   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113    0.9528   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -1.1524   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -1.4189   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    0.4439    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -0.4253   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438   -0.7665    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.0171    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    2.2522   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -2.0032    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -2.4487   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    1.4443    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -1.4268   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    0.1510    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.6169    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -0.9443    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    1.6261   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   -0.8312   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07109

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=C(\C=C\C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

> <INCHI_KEY>
QURCVMIEKCOAJU-HWKANZROSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0010262694432948

> <JCHEM_AVERAGE_POLARIZABILITY>
19.36264757677008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.6748496726666668

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.852538645468448

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5754283041637582

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889780750650177

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
51.50400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

$$$$