21613620
  -OEChem-04262422202D

 14 14  0     0  0  0  0  0  0999 V2000
    2.0000    0.6550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6550    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  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21613620

> <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+AwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2-iodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-2-iodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-2-iodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-iodanyl-4-oxidanyl-benzenecarbonitrile

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
AUUHDUIJYZLFHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
244.93376

> <PUBCHEM_MOLECULAR_FORMULA>
C7H4INO

> <PUBCHEM_MOLECULAR_WEIGHT>
245.02

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)I)C#N

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

$$$$