648
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 17 17  0     1  0  0  0  0  0999 V2000
   -0.0161    1.3381    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -1.5637    3.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -4.1868   -0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -0.5939   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -2.1368   -0.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -2.8792    1.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0102 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8460   -0.8275    1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -1.7830    2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -3.0961    0.3601 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
   -2.0135   -0.2813   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    0.1668    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -1.1715    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -2.3499   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -3.5222    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    1.7888    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
648

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAAGQGAAAAAAAAAAAAIGIAACCABgAwCAEQAAMFyIQAAAnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dioxohexahydropyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dioxo-1,3-diazinane-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2,6-dioxo-1,3-diazinane-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-bis(oxidanylidene)-1,3-diazinane-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-diketohexahydropyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)

> <PUBCHEM_IUPAC_INCHIKEY>
UFIVEPVSAGBUSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
158.032757

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
158.11214

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

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

> <PUBCHEM_CACTVS_TPSA>
95.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.032757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  12  3

$$$$