25162930
  -OEChem-05082406012D

 36 38  0     0  0  0  0  0  0999 V2000
    3.7817   -3.2070    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -3.2070    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1482    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -0.1482    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802    3.2070    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1965    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0602   -2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7230    2.4410    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0238    0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    1.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    2.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    2.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 30  1  0  0  0  0
 10 30  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 27  2  0  0  0  0
 19 30  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 28  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 29  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
M  CHG  3   5   1   7  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25162930

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYB4OCAAA4AAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAGgAgAAAADASCmAAwDoAABACIAqDSCAACCAAkIAAIiAEECMgMJzKENRqCOSClwBUIqYeI6PyOoAAACAAYAABAAAAQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-xanthen-9-yl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-9-xanthenyl)benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate

> <PUBCHEM_IUPAC_NAME>
sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-(2,4,5,7-tetraiodo-3-keto-6-oxido-xanthen-9-yl)benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H8I4O5.Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;/h1-6,25H,(H,27,28);/q;+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
OZWUZVBLUVAWMT-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
856.6292

> <PUBCHEM_MOLECULAR_FORMULA>
C20H6I4NaO5-

> <PUBCHEM_MOLECULAR_WEIGHT>
856.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
89.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
856.6292

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  15  8
12  17  8
13  18  8
14  19  8
14  22  8
15  20  8
16  21  8
17  23  8
18  24  8
19  27  8
20  25  8
21  26  8
22  28  8
23  25  8
24  26  8
27  29  8
28  29  8
6  15  8
6  16  8

$$$$