23666695
  -OEChem-04262400582D

 14 13  0     0  0  0  0  0  0999 V2000
    5.4641    1.2500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    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
    2.8660    0.7500    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   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5600    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
  4  6  1  0  0  0  0
  5 12  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23666695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiICAAAwAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAgAAAADASDmAAwBoAAAACQBiBCAAAiAAAgIAAAiAAECIgIpiKAERKAMAAkwBEIiA+AwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-cyano-2,6-diiodo-phenolate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-cyano-2,6-diiodophenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;4-cyano-2,6-diiodophenolate

> <PUBCHEM_IUPAC_NAME>
sodium;4-cyano-2,6-diiodophenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-cyano-2,6-bis(iodanyl)phenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-cyano-2,6-diiodo-phenolate

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

> <PUBCHEM_IUPAC_INCHIKEY>
QGKPUZOFTJQTHL-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
392.81235

> <PUBCHEM_MOLECULAR_FORMULA>
C7H2I2NNaO

> <PUBCHEM_MOLECULAR_WEIGHT>
392.90

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1I)[O-])I)C#N.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1I)[O-])I)C#N.[Na+]

> <PUBCHEM_CACTVS_TPSA>
46.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.81235

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$