Mrv0541 05041411022D          

 14 13  0  0  1  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    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    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    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
    5.5243    1.5395    0.0000 N   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
    4.3974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  3  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
  4 14  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02689

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4H,1-3,6H2,(H,8,9)(H2,7,10,11)/t4-/m0/s1

> <INCHI_KEY>
ZRCBQBJBRHIRRG-BYPYZUCNSA-N

> <FORMULA>
C5H12N2O4S2

> <MOLECULAR_WEIGHT>
228.29

> <EXACT_MASS>
228.023848262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0072652006255927715

> <JCHEM_AVERAGE_POLARIZABILITY>
21.54183064985404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(2-sulfamoylethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-4.219972734613613

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.355954858428428

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6410480449441176

> <JCHEM_PKA_STRONGEST_BASIC>
9.137999422349138

> <JCHEM_POLAR_SURFACE_AREA>
123.47999999999999

> <JCHEM_REFRACTIVITY>
49.2995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02689

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine

$$$$