68744423
  -OEChem-05052413162D

 15 14  0     0  0  0  0  0  0999 V2000
    5.9641    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4050    0.0000 Li  0  4  0  0  0  0  0  0  0  0  0  0
    5.6350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.3100    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 15  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  RAD  1  12   2
M  END
> <PUBCHEM_COMPOUND_CID>
68744423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
176

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQhiIAAAAwAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAgCAAADASDmAAwBoAAAgCQBiBCAAAiAAAgIAAAiAAECIgIpiKCERKAcAAkwBEImA+AwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
FLBBPXGIAQURBX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
377.84641

> <PUBCHEM_MOLECULAR_FORMULA>
C7H3I2LiNO

> <PUBCHEM_MOLECULAR_WEIGHT>
377.9

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

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

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.84641

> <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_COORDINATE_TYPE>
1
5
255

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

$$$$