Mrv1909 01172117472D          

 15 15  0  0  0  0            999 V2000
    3.2458    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    1.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -0.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0  0  0  0
  2  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16440

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16440

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl methoxycinnamate

> <SYNONYMS>
Ethyl (E)-4-methoxycinnamate; Ethyl (E)-p-methoxycinnamate; Ethyl methoxycinnamate; Ethyl trans-p-methoxycinnamate

> <PRODUCTS>
SPF 50

> <INTERNATIONAL_BRANDS>
Solaboost SPF; Uvsob B

$$$$