16682734
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.5321   -0.6900    0.0000 Bi  0  0  0  0  0  2  0  0  0  0  0  0
    4.6660   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8100    0.0000 H   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  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  RAD  1   1   2
M  END
>  <PUBCHEM_COMPOUND_CID>
16682734

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
173

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAACAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADASAmAAwDoAAAACIAiDSCAACAAAkIAAIiAEGCMgIJzaAFRKAMUAl4BEIiYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+2;/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
QBWLKDFBINPHFT-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
363.00701

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H6BiO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
363.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)O[Bi]O2.O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)O[Bi]O2.O

>  <PUBCHEM_CACTVS_TPSA>
36.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.00701

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  4  6

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
6  7  8
6  8  8
7  9  8
8  11  8
9  12  8

$$$$
