Mrv0541 02241203542D          

 12 11  0  0  0  0            999 V2000
   10.9335  -11.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584  -11.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210  -11.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335  -12.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4083   -9.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961  -11.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2332   -9.6989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9958  -10.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210  -13.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584  -12.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9958   -8.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709  -10.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012271

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N3O4/c6-3(4(9)10)1-2-12-8-5(7)11/h3H,1-2,6H2,(H,9,10)(H3,7,8,11)

> <INCHI_KEY>
SFYVZOSIAIZWQU-UHFFFAOYSA-N

> <FORMULA>
C5H11N3O4

> <MOLECULAR_WEIGHT>
177.1585

> <EXACT_MASS>
177.074955855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.475540380308544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[(C-hydroxycarbonimidoyl)amino]oxy}butanoic acid

> <ALOGPS_LOGP>
-3.45

> <JCHEM_LOGP>
-3.400054945574937

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.091726168353333

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9168404315483976

> <JCHEM_PKA_STRONGEST_BASIC>
9.58656515468146

> <JCHEM_POLAR_SURFACE_AREA>
128.66000000000003

> <JCHEM_REFRACTIVITY>
59.58610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(C-hydroxycarbonimidoylamino)oxy]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012271

> <GENERIC_NAME>
O-Ureidohomoserine

$$$$