Mrv1909 02022000212D          

 12  9  0  0  0  0            999 V2000
   -0.2159    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    0.8318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -1.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -0.0105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0161    1.2426    0.0000 Au  0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -0.3403    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0335   -0.9911    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.8810   -0.7908    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  4   7  -1  10  -1  11   1  12   1
M  END
> <DATABASE_ID>
DB09276

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S.Au.2Na/c5-3(6)1-2(9)4(7)8;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;/q;3*+1/p-3

> <INCHI_KEY>
VXIHRIQNJCRFQX-UHFFFAOYSA-K

> <FORMULA>
C4H3AuNa2O4S

> <MOLECULAR_WEIGHT>
390.07

> <EXACT_MASS>
389.921312

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000673210139193851

> <JCHEM_AVERAGE_POLARIZABILITY>
13.653473229518124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2-(auriosulfanyl)butanedioate

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.10509999999999987

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.79612669104299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1823613629272933

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
51.7783

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gold sodium thiomalate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09276

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sodium aurothiomalate

> <SYNONYMS>
Aurotiomalato sodico; Gold sodium thiomalate; Natrii aurothiomalas; Sodium aurothiomalate

> <PRODUCTS>
Myochrysine; Sodium Aurothiomalate Injection BP

> <INTERNATIONAL_BRANDS>
Myocrisin

$$$$