Mrv1533007131514102D          

 14 14  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  7  3  1  4  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
CHEM042067

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)N=C1N=C(O)NC1(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-1

> <INCHI_KEY>
WHKYNCPIXMNTRQ-UHFFFAOYSA-M

> <FORMULA>
C5H5N4O5

> <MOLECULAR_WEIGHT>
201.119

> <EXACT_MASS>
201.026542857

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.837663829478254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxy-4-[(C-hydroxycarbonimidoyl)imino]-4,5-dihydro-1H-imidazole-5-carboxylate

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-1.7633009209625747

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.835839021580504

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.13917428766791

> <JCHEM_PKA_STRONGEST_BASIC>
2.8370847911940817

> <JCHEM_POLAR_SURFACE_AREA>
161.42

> <JCHEM_REFRACTIVITY>
61.1637

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-5-(C-hydroxycarbonimidoylimino)-3H-imidazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H imidazole-5-carboxylate

$$$$