Mrv2104 03172208032D          

 15 14  0  0  1  0            999 V2000
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
   -1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  4  0  0  0
  7  5  1  0  0  0  0
  7  8  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  0  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  1  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
  7 15  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002383

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-,14-/m0/s1

> <INCHI_KEY>
CCCNUHFRBBIFHO-WJWGPLDTSA-N

> <FORMULA>
C8H13NO4S

> <MOLECULAR_WEIGHT>
219.26

> <EXACT_MASS>
219.056529077

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9468997518718714

> <JCHEM_AVERAGE_POLARIZABILITY>
21.145412377283762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.8408308713333336

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.750186673344209

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5453989598068314

> <JCHEM_PKA_STRONGEST_BASIC>
0.8223288054011423

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
53.6881

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$