Mrv1909 02252022542D          

 10  9  0  0  0  0            999 V2000
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3571    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  7  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  1  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03661

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
XVOYSCVBGLVSOL-REOHCLBHSA-N

> <FORMULA>
C3H7NO5S

> <MOLECULAR_WEIGHT>
169.156

> <EXACT_MASS>
169.004493029

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0158379193510654

> <JCHEM_AVERAGE_POLARIZABILITY>
13.484439770119895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-2.957299196822919

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.2422625178335889

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7161956659222706

> <JCHEM_PKA_STRONGEST_BASIC>
8.793320902393107

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
30.435000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03661

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02415

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-cysteic acid

> <SYNONYMS>
(2R)-2-amino-3-sulfopropanoic acid; 2-Amino-3-sulfopropionic acid; 3-sulfo-L-alanine; 3-Sulfoalanine; Cysteinesulfonic acid; Cysteric acid; L-Cysteate

$$$$