Mrv1572004221603002D          

 37 35  0  0  1  0            999 V2000
    2.8817    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -0.0688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0238    0.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6907   -0.0687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6907   -0.8937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0238   -1.3063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5962   -0.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    2.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    1.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672   -0.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    1.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -2.1313    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    8.0967   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -2.9562    0.0000 Au  0  3  0  0  0  0  0  0  0  0  0  0
    0.7383    0.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    0.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 17  8  2  0  0  0  0
 18  9  2  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 11 20  1  1  0  0  0
 21  8  1  0  0  0  0
 12 21  1  1  0  0  0
 22  9  1  0  0  0  0
 13 22  1  1  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 14 24  1  6  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 10 33  1  1  0  0  0
 11 34  1  6  0  0  0
 12 35  1  1  0  0  0
 13 36  1  6  0  0  0
 14 37  1  1  0  0  0
M  CHG  2  24  -1  32   1
M  END
> <DATABASE_ID>
CHEM016236

> <DATABASE_NAME>
chemdb

> <SMILES>
[Au+].CCP(CC)CC.[H][C@]1([S-])O[C@@]([H])(COC(C)=O)[C@]([H])(OC(C)=O)[C@@]([H])(OC(C)=O)[C@]1([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m0../s1

> <INCHI_KEY>
AUJRCFUBUPVWSZ-PTNXSCMHSA-M

> <FORMULA>
C20H34AuO9PS

> <MOLECULAR_WEIGHT>
678.48

> <EXACT_MASS>
678.132685

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
34.64435563565467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gold(1+) ion [(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanide triethylphosphane

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.20092907233333385

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.634691134703841

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287751563437174

> <JCHEM_POLAR_SURFACE_AREA>
114.43000000000002

> <JCHEM_REFRACTIVITY>
79.49200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gold(1+) ion [(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanide triethylphosphine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Auranofin

> <CAS>
34031-32-8

$$$$