Mrv1652309172021042D          

  8  8  0  0  0  0            999 V2000
   -0.3571    3.0566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    2.5716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    2.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047    0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000778

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1CSSC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)

> <INCHI_KEY>
AYGMEFRECNWRJC-UHFFFAOYSA-N

> <FORMULA>
C4H6O2S2

> <MOLECULAR_WEIGHT>
150.219

> <EXACT_MASS>
149.980920816

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.571807684822605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dithiolane-4-carboxylic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.7943954316666666

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9831958714241305

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
35.9635

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asparagusic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000778

> <GENERIC_NAME>
Asparagusic acid

$$$$