Mrv0541 04191212152D          

  9  8  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  2  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00859

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(S)C(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)

> <INCHI_KEY>
InChIKey=VVNCNSJFMMFHPL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.88364366068771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
149.051049291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methyl-3-sulfanylbutanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.146518265659755

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
149.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.076558230275829

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.555552931139977

> <JCHEM_PKA_STRONGEST_BASIC>
9.093679244005854

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
37.22500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-penicillamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00859

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Penicillamine

> <SYNONYMS>
Penicilamina; Penicillamina; Pénicillamine; Pénicillamine; Penicillaminum; β-Mercaptovaline 

> <BRANDS>
Atamir; Cuprimine; Depen

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