Mrv1652309042000192D          

 12 11  0  0  0  0            999 V2000
    0.0000   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012646

> <DATABASE_NAME>
foodb

> <SMILES>
NC(=O)NC(NC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)

> <INCHI_KEY>
NUCLJNSWZCHRKL-UHFFFAOYSA-N

> <FORMULA>
C4H8N4O4

> <MOLECULAR_WEIGHT>
176.1307

> <EXACT_MASS>
176.054554764

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.589637369325168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(carbamoylamino)acetic acid

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-2.572494902

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.932920209741354

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2398093493303493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.113917117608129

> <JCHEM_POLAR_SURFACE_AREA>
147.54

> <JCHEM_REFRACTIVITY>
35.100300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allantoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012646

> <GENERIC_NAME>
Allantoic acid

$$$$