24759807
  -OEChem-05042400552D

 44 42  0     0  0  0  0  0  0999 V2000
    6.4340    0.0000    0.0000 Bi  0  2  0  0  0 15  0  0  0  0  0  0
    5.6720    5.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5981    6.2400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    6.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    6.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    6.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    8.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    7.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    7.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
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_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>
529.10639

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20BiO6

> <PUBCHEM_MOLECULAR_WEIGHT>
529.3

> <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>
529.10639

> <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>
-1

> <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

$$$$