Mrv1652307292023482D          

 11 11  0  0  0  0            999 V2000
   -2.1348   -0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    0.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001613

> <DATABASE_NAME>
foodb

> <SMILES>
NC(=O)NC1NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

> <INCHI_KEY>
POJWUDADGALRAB-UHFFFAOYSA-N

> <FORMULA>
C4H6N4O3

> <MOLECULAR_WEIGHT>
158.1154

> <EXACT_MASS>
158.043990078

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.894797417541849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,5-dioxoimidazolidin-4-yl)urea

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.360540882

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41419987137925

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.948848806915678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3762243606061957

> <JCHEM_POLAR_SURFACE_AREA>
113.32

> <JCHEM_REFRACTIVITY>
32.0225

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allantoin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001613

> <GENERIC_NAME>
Allantoin

$$$$