Mrv1652307031705452D          

 32 32  0  0  1  0            999 V2000
    6.6365  -13.5279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3499  -13.1128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9196  -13.1128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3499  -12.2863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0634  -13.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196  -12.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2062  -13.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365  -11.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600  -11.8746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028  -11.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374  -14.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042  -11.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899  -10.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -9.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753  -11.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904  -13.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773  -13.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904  -12.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234  -14.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090  -14.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234  -15.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7779  -13.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924  -13.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7779  -12.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689  -10.6008    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    7.3602   -9.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589  -11.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501  -10.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -9.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414   -9.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353  -10.9932    0.0000 Au  0  5  0  0  0  0  0  0  0  0  0  0
    5.9390  -10.6215    0.0000 C   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
  6  8  1  0  0  0  0
  1 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
  9 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  CHG  2  25   1  31  -1
M  END
> <DATABASE_ID>
DB00995

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[P+](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>
AUJRCFUBUPVWSZ-XTZHGVARSA-M

> <FORMULA>
C20H34AuO9PS

> <MOLECULAR_WEIGHT>
678.48

> <EXACT_MASS>
678.132685

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.82389447493229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(triethyl-lambda5-phosphanylidene)aurio]sulfanyl}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
-1.0202999999999993

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.267856439255475

> <JCHEM_POLAR_SURFACE_AREA>
114.43

> <JCHEM_REFRACTIVITY>
114.88500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(triethyl-lambda5-phosphanylidene)aurio]sulfanyl}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00995

> <SECONDARY_ACCESSION_NUMBERS>
APRD00808

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Auranofin

> <SYNONYMS>
(1-Thio-beta-D-glucopyranosato)(triethylphosphine)gold 2,3,4,6-tetraacetate; 2,3,4,6-Tetra-O-acetyl-1-thio-beta-D-glucopyranosato-S (triethylphosphine)gold; Auranofin; Auranofina; Auranofine; Auranofinum; Triethylphosphine gold

> <PRODUCTS>
Ridaura

$$$$