Mrv0541 05061308402D          

 11 10  0  0  0  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014441

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)SCC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)

> <INCHI_KEY>
PXKKBEIPDBKGPW-UHFFFAOYSA-N

> <FORMULA>
C6H10O3S2

> <MOLECULAR_WEIGHT>
194.272

> <EXACT_MASS>
194.007135566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.96096538317034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.8019804466666666

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.171516623370586

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.121014111704437

> <JCHEM_PKA_STRONGEST_BASIC>
-6.019432218931654

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
46.919500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014441

> <GENERIC_NAME>
S-Acetyl dihydroasparagusic acid

$$$$