Mrv2104 02172313382D          

 13 13  0  0  0  0            999 V2000
    0.2455    2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    0.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    0.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    0.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.4919    0.0000 O   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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002604

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2-

> <INCHI_KEY>
QPYQKHOKNCVKGE-RQOWECAXSA-N

> <FORMULA>
C9H6O4

> <MOLECULAR_WEIGHT>
178.143

> <EXACT_MASS>
178.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992300391898421

> <JCHEM_AVERAGE_POLARIZABILITY>
16.205911054305844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.1385725729999998

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8868031393327076

> <JCHEM_PKA_STRONGEST_BASIC>
-9.022493000125685

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
47.4217

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$