Mrv0541 09111411592D          

 12 11  0  0  1  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  1  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
    2.4750   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  1  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  1  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
T3D4434

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CSS(O)(=O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1

> <INCHI_KEY>
NOKPBJYHPHHWAN-REOHCLBHSA-M

> <FORMULA>
C3H6NO5S2

> <MOLECULAR_WEIGHT>
200.214

> <EXACT_MASS>
199.969287267

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.039067639763136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(sulfosulfanyl)propanoate

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.348351581435501

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.1699046078189745

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8719924638681897

> <JCHEM_PKA_STRONGEST_BASIC>
8.989135848858345

> <JCHEM_POLAR_SURFACE_AREA>
120.52000000000001

> <JCHEM_REFRACTIVITY>
49.479200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-sulfo-L-cysteinate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4434

> <NAME>
S-Sulfocysteine

> <CAS>
1637-71-4

> <SYNONYMS>
Cysteine-S-sulfate; Cysteine-S-sulfonate; Cysteine-S-sulfonic acid; Cysteinyl-S-sulfonate; Cysteinyl-S-sulfonic acid; L-Cysteine S-sulfate; S-Sulfo-L-cysteine; S-Sulphocysteine

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound

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