11016523
  -OEChem-05112416172D

 14 14  0     0  0  0  0  0  0999 V2000
    4.2690    1.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  3  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11016523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
214

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiIAAAAwAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAgCAAADASDmAAwBoAAAgCQBiBCAAAiAAAgIAAAiAAECIgIpiKCEBKAcAAkwBEImA+AwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2,4,6-triiodo-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2,4,6-triiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-2,4,6-triiodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-2,4,6-triiodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,6-tris(iodanyl)-3-oxidanyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2,4,6-triiodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H2I3NO/c8-4-1-5(9)7(12)6(10)3(4)2-11/h1,12H

> <PUBCHEM_IUPAC_INCHIKEY>
YIDBQQRYOXYRTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
496.7271

> <PUBCHEM_MOLECULAR_FORMULA>
C7H2I3NO

> <PUBCHEM_MOLECULAR_WEIGHT>
496.81

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=C(C(=C1I)O)I)C#N)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=C(C(=C1I)O)I)C#N)I

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.7271

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  8  8
6  9  8
7  10  8
7  8  8
9  11  8

$$$$