Mrv1652309032023532D          

  8  7  0  0  0  0            999 V2000
   -1.6739   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003291

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+

> <INCHI_KEY>
VZCYOOQTPOCHFL-OWOJBTEDSA-N

> <FORMULA>
C4H4O4

> <MOLECULAR_WEIGHT>
116.0722

> <EXACT_MASS>
116.010958616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.352250335599845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.412485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.545732417201611

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.607

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumaric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003291

> <GENERIC_NAME>
Fumaric acid

$$$$