Mrv1652307031700202D          

  9  8  0  0  1  0            999 V2000
   11.9256   -5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111   -6.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4967   -5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6400   -6.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9256   -4.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111   -6.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7822   -6.0407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678   -5.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7822   -6.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03382

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
BHLMCOCHAVMHLD-REOHCLBHSA-N

> <FORMULA>
C3H7NO3S

> <MOLECULAR_WEIGHT>
137.15

> <EXACT_MASS>
137.014664263

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.086647474617436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-4.268617181018338

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.714593500915831

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4024641106624607

> <JCHEM_PKA_STRONGEST_BASIC>
8.817275879368683

> <JCHEM_POLAR_SURFACE_AREA>
80.38999999999999

> <JCHEM_REFRACTIVITY>
27.6411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine sulfoxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03382

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-oxy-L-cysteine

> <SYNONYMS>
3-(oxidosulfanyl)-L-alanine; cysteine S-oxide; cysteine sulfoxide; cysteine sulphoxide; L-cysteine S-oxide; L-cysteine sulfoxide; L-cysteine sulphoxide; S-oxo-L-cysteine; S-oxocysteine

$$$$