Mrv1718010311712482D          

 16 16  0  0  0  0            999 V2000
    2.0600   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -0.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07915

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+

> <INCHI_KEY>
RDRDHXDYMGUCKE-VCABWLAWSA-N

> <FORMULA>
C12H10O4

> <MOLECULAR_WEIGHT>
218.2054

> <EXACT_MASS>
218.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.700097180898368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.7218827096666667

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.639103454146406

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2497061883312153

> <JCHEM_PKA_STRONGEST_BASIC>
-6.117600815419245

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
60.71010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E,4E)-2-Hydroxy-6-oxo-6-phenyl-2,4-hexadienoic acid

$$$$