Mrv1909 02042122192D          

 14 12  0  0  0  0            999 V2000
   -5.0661   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -1.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806   -0.7938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -0.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4486   -1.1871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1631   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -2.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -0.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658    0.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  6  0  0  0
  6 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000032

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCS.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2/t1-,2-;/m1./s1

> <INCHI_KEY>
NSKJTUFFDRENDM-ZVGUSBNCSA-N

> <FORMULA>
C6H13NO6S

> <MOLECULAR_WEIGHT>
227.23

> <EXACT_MASS>
227.046358317

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.996807392181134

> <JCHEM_AVERAGE_POLARIZABILITY>
11.688732886945651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; 2-aminoethane-1-thiol

> <JCHEM_LOGP>
-1.8287998886666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439461

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
26.2134

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000032

> <NAME>
Cysteamine bitartrate

> <DRUG_DRUGBANK_ID>
DB00847

> <DRUG_NAME>
Cysteamine

> <CAS_NUMBER>
27761-19-9

> <UNII>
QO84GZ3TST

$$$$