Mrv2104 04042213512D          

 10 10  0  0  1  0            999 V2000
    0.7589   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    0.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0914    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -0.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    1.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    1.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -1.5872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -0.9198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.7242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  6  0  0  0
  2  5  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002432

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(CSC(S)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
SQUOCHQOQMZGQP-REOHCLBHSA-N

> <FORMULA>
C4H5NO2S2

> <MOLECULAR_WEIGHT>
163.21

> <EXACT_MASS>
162.976170753

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995909180495101

> <JCHEM_AVERAGE_POLARIZABILITY>
14.666887809268525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.1591560889999997

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.230247502052336

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3899649321049816

> <JCHEM_PKA_STRONGEST_BASIC>
0.4302857894759816

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
37.9947

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$