Mrv0541 02241222082D          
 
 10 10  0  0  0  0            999 V2000
   15.8233  -12.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4858  -12.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731  -13.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0395  -12.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1559  -12.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8984  -13.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9358  -12.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3259  -13.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3259  -13.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6123  -12.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00159

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+

> <INCHI_KEY>
AYFXPGXAZMFWNH-ONEGZZNKSA-N

> <FORMULA>
C6H4O4

> <MOLECULAR_WEIGHT>
140.0936

> <EXACT_MASS>
140.010958616

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.912014006023167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.18295978666666662

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0646434995810767

> <JCHEM_PKA_STRONGEST_BASIC>
-6.947904211705147

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
33.325700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E)-5-oxofuran-2-ylidene]acetic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00159

> <GENERIC_NAME>
cis-4-carboxymethylenebut-2-en-4-olide

> <SYNONYMS>
(5-oxo-2(5H)-furanylidene)acetic acid; 4-Carboxymethylenebut-2-en-4-olide; cis-4-Carboxymethylenebut-2-en-4-olide

$$$$