3259
  -OEChem-04252404122D

 37 41  0     0  0  0  0  0  0999 V2000
    4.3198    2.9155    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167    2.9155    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1432    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -0.1432    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -2.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125   -2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -0.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063   -0.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139   -3.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8523   -2.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -3.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960    2.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 27  1  0  0  0  0
  8 36  1  0  0  0  0
  9 28  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 18 26  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 30  1  0  0  0  0
 20 25  1  0  0  0  0
 20 31  1  0  0  0  0
 21 29  1  0  0  0  0
 21 33  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAA4AAAAAAAAAAAAAAASAAAAA0YMEAAAAAAEiRUAAAGgAgCAAADESCmAAwDoAABgCIAiDSCAACCAAkIAAIiAEECMgMJzKGNRqCeSClwBUIuYeK6PyOoAAACAAYAABAAAAQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3',6'-dihydroxy-2',4',5',7'-tetraiodo-spiro[isobenzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3',6'-dihydroxy-2',4',5',7'-tetraiodo-1-spiro[isobenzofuran-3,9'-xanthene]one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3&apos;,6&apos;-dihydroxy-2&apos;,4&apos;,5&apos;,7&apos;-tetraiodospiro[2-benzofuran-3,9&apos;-xanthene]-1-one

> <PUBCHEM_IUPAC_NAME>
3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2',4',5',7'-tetrakis(iodanyl)-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3',6'-dihydroxy-2',4',5',7'-tetraiodo-spiro[phthalan-3,9'-xanthene]-1-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
OALHHIHQOFIMEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
835.6551

> <PUBCHEM_MOLECULAR_FORMULA>
C20H8I4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
835.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
835.6551

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$