12025
  -OEChem-05302104172D

 13 13  0     0  0  0  0  0  0999 V2000
    4.5691   -0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0794    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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
69.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADBgAQAAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAABAAgAAEAAAAFgCAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pyrrolidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-pyrrolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
pyrrolidin-2-one

> <PUBCHEM_IUPAC_NAME>
pyrrolidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyrrolidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-pyrrolidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
HNJBEVLQSNELDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
85.052763847

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
85.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)NC1

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
85.052763847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$
