Mrv0541 02241217052D          

  8  6  0  0  0  0            999 V2000
   -0.2066   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.4534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012679

> <DATABASE_NAME>
foodb

> <SMILES>
Cl.NC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H

> <INCHI_KEY>
IFQSXNOEEPCSLW-UHFFFAOYSA-N

> <FORMULA>
C3H8ClNO2S

> <MOLECULAR_WEIGHT>
157.619

> <EXACT_MASS>
156.996426902

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.464701938968801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-sulfanylpropanoic acid hydrochloride

> <JCHEM_LOGP>
-2.7921332976482773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012679

> <GENERIC_NAME>
Cysteine hydrochloride

$$$$