5353609
  -OEChem-03162220583D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.2751    2.6446   -0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275   -2.5399    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -0.9733   -0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    1.0957    0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    0.3027    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    1.3555   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -1.0064    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.2626    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    1.0993   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    0.5441    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.2098   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -0.3111   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    0.0548    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -0.7936   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -1.8422    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    1.9093   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    1.5016    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -0.4031   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -1.2681   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    3.2307   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -3.1407    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661   -0.6859    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    0.0788   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626   -1.6825   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16769

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(=C(\[H])C1=CC(O)=CC=C1O)C(=O)OC

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

> <INCHI_KEY>
BQCNSTFWSKOWMA-GORDUTHDSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.186

> <EXACT_MASS>
194.057908802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3695837644785733e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
19.388058983376354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-(2,5-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.9081830060000002

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.325139538256966

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.48246932168149

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9002273621825765

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
51.79080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-(2,5-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$