24759807
 Wcorina  10100417223D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 26 26  0     0  0  0  0  0  0999 V2000
   -0.0164    1.3556    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -4.1316   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    0.0426    2.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.7038    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -0.9578    3.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.9383    2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    0.9051    2.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.0851    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -2.7720   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.6911   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -2.0721   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.5723    3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    0.2670    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    1.4450    3.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    1.6178    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    1.6510    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    1.4781    3.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.3238    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -0.4179    4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -1.5959    3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -2.6300    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.1462   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -2.6070   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    1.7609    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -4.5403   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24759807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
278

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAACAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADgSAmAAyDoAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BEImYfIyPCPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bismuth(2+);2-tert-butylbenzene-1,4-diol;2-oxidobenzoate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
bismuth(2+);2-tert-butylbenzene-1,4-diol;2-oxidobenzoate;hydrate

> <PUBCHEM_IUPAC_NAME>
bismuth(2+);2-tert-butylbenzene-1,4-diol;2-oxidobenzoate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bismuth(2+);2-tert-butylbenzene-1,4-diol;2-oxidanidylbenzoate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bismuth(2+);2-tert-butylhydroquinone;2-oxidobenzoate;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2.C7H6O3.Bi.H2O/c1-10(2,3)8-6-7(11)4-5-9(8)12;8-6-4-2-1-3-5(6)7(9)10;;/h4-6,11-12H,1-3H3;1-4,8H,(H,9,10);;1H2/q;;+2;/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
QBTOPPPWCFUYHS-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
529.106387

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20BiO6

> <PUBCHEM_MOLECULAR_WEIGHT>
529.3175

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC=C(C(=C1)C(=O)[O-])[O-].O.[Bi+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC=C(C(=C1)C(=O)[O-])[O-].O.[Bi+2]

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.106387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_NONSTANDARDBOND>
1  7  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
14  15  8
15  17  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
9  13  8
9  14  8

$$$$