Structure #1
  Mrv0541 02241207352D          

 11 10  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
M2MDB001404

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(CSCC([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1

> <INCHI_KEY>
GBFLZEXEOZUWRN-UHFFFAOYSA-M

> <FORMULA>
C5H8NO4S

> <MOLECULAR_WEIGHT>
178.186

> <EXACT_MASS>
178.017403439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.230940447992612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-2-carboxyethyl)sulfanyl]acetate

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-3.2974090328132886

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.052647186055013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8428031112426706

> <JCHEM_PKA_STRONGEST_BASIC>
9.14390391869584

> <JCHEM_POLAR_SURFACE_AREA>
103.45

> <JCHEM_REFRACTIVITY>
49.943900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-2-carboxyethyl)sulfanyl]acetate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20604

> <GENERIC_NAME>
S-Carboxymethyl-D-cysteine

$$$$