13387
  -OEChem-11232513262D

 16 16  0     0  0  0  0  0  0999 V2000
    4.5691    0.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -1.2694    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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
90.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQCAAMAAAAIAAEQEAAAAAAAAAAAAAEIAAAAABAAgAAEAAAABgCAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylpyrrolidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2-pyrrolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methylpyrrolidin-2-one

> <PUBCHEM_IUPAC_NAME>
1-methylpyrrolidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylpyrrolidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-2-pyrrolidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SECXISVLQFMRJM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
99.068413911

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
99.13

> <PUBCHEM_SMILES>
CN1CCCC1=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CN1CCCC1=O

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.068413911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
