Mrv1718010311712482D          

 16 16  0  0  0  0            999 V2000
   -1.8016    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    1.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -0.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    1.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07914

> <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-KXBBGWRGSA-N

> <FORMULA>
C12H10O4

> <MOLECULAR_WEIGHT>
218.2054

> <EXACT_MASS>
218.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.854459125024782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07914

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoic acid

$$$$