5281783
  -OEChem-01172112473D

 29 29  0     0  0  0  0  0  0999 V2000
    4.8907    0.3262   -0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    0.6225   -0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -1.6172    0.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -0.5864    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.7257    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.5916   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    0.0272   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    1.0324    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.2848   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -0.9062    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -0.0161    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1888    0.3728   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -0.4683    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    1.6764   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    1.6874    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.5360    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -2.6198   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    2.0704    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0720   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.9565    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122    1.0386   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   -0.3400   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511   -0.0467    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    1.5218   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6526    2.4058    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    2.1172   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    2.0192    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.3443   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506    1.7439   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16440

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)\C=C\C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+

> <INCHI_KEY>
DHNGCHLFKUPGPX-RMKNXTFCSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.241

> <EXACT_MASS>
206.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4998694277555123e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
22.782532182141004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.7144503383333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.819468632727126

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
59.04080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
1

$$$$