6211
  -OEChem-01030814032D

 13 13  0     0  0  0  0  0  0999 V2000
    3.7321    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
    2.0000   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    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
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8100    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  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAACACBgAABAALAAAAIAAEQEAAAAAAAAAAAAAEAAACAAAgIQAAEAAAIFSIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
barbituric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/f/h5-6H

> <PUBCHEM_CACTVS_XLOGP>
-1.6

> <PUBCHEM_EXACT_MASS>
128.022192

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
128.08616

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)NC(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)NC(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.022192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_SUBSTANCE_ID>
839197

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20027388

> <PUBCHEM_SUBSTANCE_SYNONYM>
2,4,6(1H,3H,5H)-pyrimidinetrione
67-52-7
InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9
pyrimidine-2,4,6(1H,3H,5H)-trione

> <PUBCHEM_GENERIC_REGISTRY_NAME>
67-52-7

> <PUBCHEM_XREF_EXT_ID>
20027388

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20027388

> <PUBCHEM_CID_ASSOCIATIONS>
6211  1

$$$$