Mrv1572009221517492D          

 13 13  0  0  0  0            999 V2000
    2.1454    0.8216    0.0000 Au  0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.2379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -0.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0042   -0.4140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7165    0.8216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7123   -0.0021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7123    0.8216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4288    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 10  2  1  6  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  8  4  1  6  0  0  0
  9  5  1  1  0  0  0
 11  6  1  6  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DB09121

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1

> <INCHI_KEY>
XHVAWZZCDCWGBK-WYRLRVFGSA-M

> <FORMULA>
C6H11AuO5S

> <MOLECULAR_WEIGHT>
392.18

> <EXACT_MASS>
391.999289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.879881240826403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}gold

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.2418000000000005

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.395515728038873

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.513949319837462

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797186489307927

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
41.2457

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aurothioglucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09121

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Aurothioglucose

> <SYNONYMS>
Auromyose; Aurothioglucose; Gold thioglucose

> <PRODUCTS>
Solganal Inj 50mg/ml

> <INTERNATIONAL_BRANDS>
Brenol; Oronol; Romosol; Solganal; Solganal B

$$$$