Mrv0541 02241212382D          

 11 10  0  0  0  0            999 V2000
    4.6184    1.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.6164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.0289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  1  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB003685

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CSSCC=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
WYQZZUUUOXNSCS-YFKPBYRVSA-N

> <FORMULA>
C6H11NO2S2

> <MOLECULAR_WEIGHT>
193.287

> <EXACT_MASS>
193.023119981

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.42019714765603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-1.5677720687042562

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577924651929506

> <JCHEM_PKA_STRONGEST_BASIC>
9.039819655444251

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
50.144400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003685

> <GENERIC_NAME>
S-Allylmercaptocysteine

$$$$