5781
  -OEChem-04262402372D

 12 12  0     0  0  0  0  0  0999 V2000
    2.0000    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBjOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAADgAQAAAACAQBgAABAALAAAAIAIEQEAAAAAAAAAAAAAGAAACAAAgIQCAEAAAIBSIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexahydropyrimidine-2,4,5,6-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-diazinane-2,4,5,6-tetrone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-diazinane-2,4,5,6-tetrone

> <PUBCHEM_IUPAC_NAME>
1,3-diazinane-2,4,5,6-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-diazinane-2,4,5,6-tetrone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
alloxane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
HIMXGTXNXJYFGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
142.00145655

> <PUBCHEM_MOLECULAR_FORMULA>
C4H2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
142.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(=O)C(=O)NC(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1(=O)C(=O)NC(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
92.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.00145655

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$