6917
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.6261    0.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    2.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    0.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6917

>  <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>
AAADccBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQAAAMAAACIAAEWUAAAAAAAAgAIAAEIAAAAABAAgAAEAAAABgCAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-vinylpyrrolidin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-ethenyl-2-pyrrolidinone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethenylpyrrolidin-2-one

>  <PUBCHEM_IUPAC_NAME>
1-ethenylpyrrolidin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethenylpyrrolidin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-vinyl-2-pyrrolidone

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

>  <PUBCHEM_IUPAC_INCHIKEY>
WHNWPMSKXPGLAX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.4

>  <PUBCHEM_EXACT_MASS>
111.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
111.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CN1CCCC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=CN1CCCC1=O

>  <PUBCHEM_CACTVS_TPSA>
20.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.068414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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

$$$$
