410087
  -OEChem-05132403552D

 19 18  0     0  0  0  0  0  0999 V2000
    5.1630    1.8877    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    1.8877    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    3.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    4.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    3.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    2.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    2.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    3.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    4.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
410087

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAwAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQAAAMAAACIAAEWUAAAAAAAAgAIAAEIAAAAABAAgAAEAAAABgCAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
molecular iodine;1-vinylpyrrolidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethenyl-2-pyrrolidinone;molecular iodine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethenylpyrrolidin-2-one;molecular iodine

> <PUBCHEM_IUPAC_NAME>
1-ethenylpyrrolidin-2-one;molecular iodine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethenylpyrrolidin-2-one;molecular iodine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
molecular iodine;1-vinyl-2-pyrrolidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NO.I2/c1-2-7-5-3-4-6(7)8;1-2/h2H,1,3-5H2;

> <PUBCHEM_IUPAC_INCHIKEY>
CPKVUHPKYQGHMW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
364.87736

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9I2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
364.95

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CN1CCCC1=O.II

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CN1CCCC1=O.II

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.87736

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$