Mrv2104 03172207522D          

 16 15  0  0  0  0            999 V2000
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  4  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002379

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3-4,7H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3+

> <INCHI_KEY>
KTXJVMGVBKRPAP-ONEGZZNKNA-N

> <FORMULA>
C8H13NO4S

> <MOLECULAR_WEIGHT>
219.26

> <EXACT_MASS>
219.056529077

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.946906399543342

> <JCHEM_AVERAGE_POLARIZABILITY>
21.363160542877168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.605287045333333

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.750124293155004

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5451823825465105

> <JCHEM_PKA_STRONGEST_BASIC>
0.8119044013059749

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
53.9289

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$