65955
  -OEChem-04242420092D

 18 19  0     1  0  0  0  0  0999 V2000
    2.2729    1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -0.9873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.6783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5836   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -1.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178    0.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    1.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -1.5770    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  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
202

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAQAAAACADBgAQBAAPAAAAIAAEQEAAAAAAAAAAAAIGIAACAQBAAgCAUAAAIFwKAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,6,7,7<I>a</I>-tetrahydro-1<I>H</I>-pyrrolo[1,2-a]imidazole-2,5-dione

> <PUBCHEM_IUPAC_NAME>
3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,6,7,7a-tetrahydro-1H-pyrrol[1,2-a]imidazole-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)

> <PUBCHEM_IUPAC_INCHIKEY>
XTXXOHPHLNROBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
140.058577502

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
140.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N2C1NC(=O)C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N2C1NC(=O)C2

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.058577502

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
5  6  3

$$$$