21751
  -OEChem-05102402352D

 23 23  0     1  0  0  0  0  0999 V2000
    6.0010    2.3100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.3100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAwAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAgCAAACBTjgAYAAAMAAgCIAIBWQAAAAAAgAAAAAAAIAEgDEAAAAAAEQAACAAARAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,3-dihydroxypropyl)-3,5-diiodo-pyridin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,3-dihydroxypropyl)-3,5-diiodo-4-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,3-dihydroxypropyl)-3,5-diiodopyridin-4-one

> <PUBCHEM_IUPAC_NAME>
1-(2,3-dihydroxypropyl)-3,5-diiodopyridin-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-glyceryl-3,5-diiodo-4-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9I2NO3/c9-6-2-11(1-5(13)4-12)3-7(10)8(6)14/h2-3,5,12-13H,1,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
TZADDXVKYWMEHX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
420.86719

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9I2NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.97

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=O)C(=CN1CC(CO)O)I)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=O)C(=CN1CC(CO)O)I)I

> <PUBCHEM_CACTVS_TPSA>
60.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.86719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  8
11  13  8
12  14  8
13  14  8
8  3  3
6  10  8
6  11  8

$$$$