SXX
  Mrv0541 02241214112D          

 16 16  0  0  0  0            999 V2000
    0.4651   -1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08587

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

> <INCHI_KEY>
InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.32322443978962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
224.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5171784069999998

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
224.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.405618194181288

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.606694294741961

> <JCHEM_PKA_STRONGEST_BASIC>
-4.604716708653556

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
57.967200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinapinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SINAPINATE

$$$$