67846
  -OEChem-06201304252D

 38 41  0     0  0  0  0  0  0999 V2000
    5.4044    2.6990    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404   -2.1026    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    1.3431    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    1.6342    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571   -0.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    3.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    0.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    0.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062   -1.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    3.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206   -0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 28  1  0  0  0  0
  7 38  1  0  0  0  0
  8 27  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 25  1  0  0  0  0
 16 31  1  0  0  0  0
 17 26  1  0  0  0  0
 17 30  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 19 24  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAA4AAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEgBUAAAGgAgCAAADESCmAAwDoAABgCIAiDSCAACAAAkIAAIiAEECMgIJjKCNRqCcQAkwBEIuYeK6PyOoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-bis(4-hydroxy-3,5-diiodo-phenyl)isobenzofuran-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,3-bis(4-hydroxy-3,5-diiodophenyl)-1-isobenzofuranone

> <PUBCHEM_IUPAC_NAME>
3,3-bis(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-bis[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-2-benzofuran-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3-bis(4-hydroxy-3,5-diiodo-phenyl)phthalide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H

> <PUBCHEM_IUPAC_INCHIKEY>
FWQKRBDABCRWKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
821.675801

> <PUBCHEM_MOLECULAR_FORMULA>
C20H10I4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
821.90888

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I)O)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I)O)I

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
821.675801

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  15  8
11  16  8
11  18  8
12  17  8
12  19  8
13  20  8
15  21  8
16  25  8
17  26  8
18  23  8
19  24  8
20  22  8
21  22  8
23  28  8
24  27  8
25  28  8
26  27  8

$$$$