C1E
  Mrv0541 02241213282D          

 17 17  0  0  0  0            999 V2000
    2.3527   -1.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    1.7802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    2.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    1.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    0.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2 12  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  9  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07516

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-

> <INCHI_KEY>
IBJDCVXDXGFGIO-FKTQTOOFSA-N

> <FORMULA>
C12H9ClO4

> <MOLECULAR_WEIGHT>
252.65

> <EXACT_MASS>
252.018936483

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0007885190977455

> <JCHEM_AVERAGE_POLARIZABILITY>
23.754817614512636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.9586458086666665

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.045116972093213

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.053739984941277

> <JCHEM_PKA_STRONGEST_BASIC>
-6.760225336642032

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
65.42630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07516

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

$$$$