71893
  -OEChem-04252403352D

 19 20  0     0  0  0  0  0  0999 V2000
    4.7957   -1.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -0.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    1.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    1.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    1.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    1.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    0.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    0.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAAAAAACCjBgAQAAAMAAAAIAAEQEAAAAAAAAAAAAAEIAAAAABIAgAAEAAAABiCAAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,7,8-tetrahydro-1H-pyrrolizine-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2,6,7,8-tetrahydro-1H-pyrrolizine-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6,7,8-tetrahydro-1<I>H</I>-pyrrolizine-3,5-dione

> <PUBCHEM_IUPAC_NAME>
2,6,7,8-tetrahydro-1H-pyrrolizine-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6,7,8-tetrahydro-1H-pyrrolizine-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyrrolizidine-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9NO2/c9-6-3-1-5-2-4-7(10)8(5)6/h5H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
IEZDOKQWPWZVQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
139.063328530

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
139.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N2C1CCC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N2C1CCC2=O

> <PUBCHEM_CACTVS_TPSA>
37.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.063328530

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$