Mrv2104 03102314032D          

 11 10  0  0  0  0            999 V2000
    2.9317    1.8561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6389    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.8312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    2.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    0.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    2.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893    1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    1.3814    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  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  1  6  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002567

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/s2

> <INCHI_KEY>
OKYHUOHBRKWCQJ-JCWMGCRXNA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.22

> <EXACT_MASS>
177.045964392

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03519599758876535

> <JCHEM_AVERAGE_POLARIZABILITY>
17.52833724553165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-3.505034161274724

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.837072825666763

> <JCHEM_PKA_STRONGEST_BASIC>
8.437867218515805

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
43.9634

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$