Mrv0541 02241212372D          

 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
    3.1895    0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    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
    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB000558

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1

> <INCHI_KEY>
XUHLIQGRKRUKPH-ITZCMCNPSA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.221

> <EXACT_MASS>
177.045963913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.464392916816667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-3.740612629204648

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.06675602781292

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.837251426533788

> <JCHEM_PKA_STRONGEST_BASIC>
8.447951464557699

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
43.7226

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(allylsulfinyl)alanin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000558

> <GENERIC_NAME>
Alliin

$$$$