Mrv0541 02231215422D          

  9  8  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  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
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  RAD  1   4   2
M  END
> <DATABASE_ID>
DB01769

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=GEAMCHVNTOUKJC-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.411274841239024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.001753375

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-amino-2-carboxyethane]sulfonyl

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-4.2936138611663806

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MASS>
152.149

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.08901611105499

> <JCHEM_PKA_STRONGEST_BASIC>
7.932272630693206

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
27.870400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-2-carboxyethanesulfonyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Double Oxidized Cysteine

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