22645203
  -OEChem-05102404522D

 14 14  0     0  0  0  0  0  0999 V2000
    6.0010   -0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22645203

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
162

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAgCAAADASDmAAwBoAAAgCQBiBCAAAiAAAgIAAIiAAGCIgIpiKCERKAcAAkwBEImA+AwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-6-iodo-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-6-iodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-6-iodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-6-iodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-iodanyl-6-oxidanyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-6-iodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H4INO/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H

> <PUBCHEM_IUPAC_INCHIKEY>
URJLLVNSTFGFCB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
244.93376

> <PUBCHEM_MOLECULAR_FORMULA>
C7H4INO

> <PUBCHEM_MOLECULAR_WEIGHT>
245.02

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

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

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.93376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$