66988798
  -OEChem-04232412142D

 14 14  0     0  0  0  0  0  0999 V2000
    4.5981    1.7500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  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
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66988798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiIQAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAgCAAADASDmAgwBoAAAgCQBiBCAAAiAAAgIAAIiAAGCIgIpiKCEBKAcAAkwBEImA+AwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-fluoro-4-hydroxy-3-iodo-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-fluoro-4-hydroxy-3-iodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-fluoro-4-hydroxy-3-iodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
2-fluoro-4-hydroxy-3-iodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-fluoranyl-3-iodanyl-4-oxidanyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-fluoro-4-hydroxy-3-iodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H3FINO/c8-6-4(3-10)1-2-5(11)7(6)9/h1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
HPPQDNKQAONDID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
262.92434

> <PUBCHEM_MOLECULAR_FORMULA>
C7H3FINO

> <PUBCHEM_MOLECULAR_WEIGHT>
263.01

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1C#N)F)I)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1C#N)F)I)O

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.92434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5  7  8
5  9  8
6  10  8
6  8  8
7  8  8
9  10  8

$$$$