22993294
  -OEChem-04192410132D

 27 27  0     0  0  0  0  0  0999 V2000
    8.2700    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    4.6200    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  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  3  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22993294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAwAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAgCAAADASDmAAwBoAAAgCQBiBCAAAiAAAgIAAIiAAGCIgIpiKCERKAcAAkwBEImA+AwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3,5-diiodo-benzonitrile;phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3,5-diiodobenzonitrile;phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3,5-diiodobenzonitrile;phenol

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3,5-diiodobenzonitrile;phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3,5-diiodo-benzonitrile;phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H3I2NO.C6H6O/c8-5-1-4(3-10)2-6(9)7(5)11;7-6-4-2-1-3-5-6/h1-2,11H;1-5,7H

> <PUBCHEM_IUPAC_INCHIKEY>
AZPCBXJNNKWGKM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
464.87227

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9I2NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
465.02

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

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

> <PUBCHEM_CACTVS_TPSA>
64.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.87227

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
6  8  8
6  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$