Mrv2104 03142209362D          

  9  9  0  0  0  0            999 V2000
    1.4520    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -1.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002345

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=C(C)C(=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3

> <INCHI_KEY>
MFGALGYVFGDXIX-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.111

> <EXACT_MASS>
126.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.673361353172101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl-2,5-dihydrofuran-2,5-dione

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.3510253243333332

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.830130790436196

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
30.115800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylmaleic anhydride

> <JCHEM_VEBER_RULE>
0

$$$$