Mrv0541 04191212162D          

 32 32  0  0  1  0            999 V2000
   12.4870  -11.0728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2004  -10.6577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7701  -10.6577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2004   -9.8312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9139  -11.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701   -9.8312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0566  -11.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4870   -9.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9105   -9.4195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0532   -9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9036   -8.5928    0.0000 Au  0  0  0  0  0  0  0  0  0  0  0  0
   12.4879  -11.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0547   -8.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403   -8.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403   -7.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258   -8.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408  -10.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277  -11.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408   -9.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739  -12.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594  -11.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739  -13.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6180   -8.1803    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325   -8.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6180   -7.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325   -7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325   -9.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0470   -8.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9036   -6.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6284  -10.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429  -11.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6284   -9.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  9 11  1  0  0  0  0
  6  8  1  0  0  0  0
  1 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 11 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00995

> <DATABASE_NAME>
drugbank

> <SMILES>
CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(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+;;/m1../s1

> <INCHI_KEY>
InChIKey=AUJRCFUBUPVWSZ-XTZHGVARSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.643811253454494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
678.132666497

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H34AuO9PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(triethyl-$l^{5}-phosphanylidene)aurio]sulfanyl}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
-1.0202999999999993

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
678.484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.281821232024267

> <JCHEM_POLAR_SURFACE_AREA>
114.43

> <JCHEM_REFRACTIVITY>
114.885

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
auranofin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00995

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Auranofin

> <BRANDS>
Ridaura

$$$$