736681
  -OEChem-10061700133D

 30 30  0     0  0  0  0  0  0999 V2000
   -3.0860    1.8967   -0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    0.5895    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -0.1686    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023   -1.6865   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -0.8658   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    0.4091   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    0.6477   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -1.9021    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.3888    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -1.6636    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -1.1148   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -0.1673   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    0.4113    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -0.5493   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    1.7614    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    2.7912    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    1.2365   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -2.9020    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -2.4798    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -2.1586   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    0.8859    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2422    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.0470   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891    1.6620    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.4321   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    2.2401    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    2.9753    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    2.3894    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    3.7401    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855   -0.9983    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11285

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+

> <INCHI_KEY>
ATJVZXXHKSYELS-FNORWQNLSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.2372

> <EXACT_MASS>
222.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013539510705969794

> <JCHEM_AVERAGE_POLARIZABILITY>
23.572327079796327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.410885016666666

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867808617684545

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888705648522334

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
61.02170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$