6211
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 13 13  0     0  0  0  0  0  0999 V2000
   -1.0258   -0.6468    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -0.2225   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    3.2794    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    1.3457    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.5580   -0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -0.6868   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    0.2266   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    2.0694    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -1.3311    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.3216   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.8046    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    2.1620   -0.0164 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_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>
1,3-diazinane-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_IUPAC_INCHI>
InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
HNYOPLTXPVRDBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.5

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$