Mrv1718009041818232D          

 12 11  0  0  0  0            999 V2000
    0.0000    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.8243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7125   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.4112    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  CHG  1   7  -1
M  END
> <DATABASE_ID>
DB04380

> <DATABASE_NAME>
drugbank

> <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)/p-1

> <INCHI_KEY>
NUCLJNSWZCHRKL-UHFFFAOYSA-M

> <FORMULA>
C4H7N4O4

> <MOLECULAR_WEIGHT>
175.1228

> <EXACT_MASS>
175.046729732

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.190610434595317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(carbamoylamino)acetate

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.572494902

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.932920209741358

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2398093493303493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.113917117608129

> <JCHEM_POLAR_SURFACE_AREA>
150.37

> <JCHEM_REFRACTIVITY>
45.937400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(carbamoylamino)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04380

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00066

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allantoate

> <SYNONYMS>
bis[(aminocarbonyl)amino]acetate; diureido-acetate; diureidoacetate

$$$$