Mrv1909 12072117542D          

 11 10  0  0  0  0            999 V2000
   -2.5006   -0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.0553    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986   -0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01695

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)CCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)

> <INCHI_KEY>
AKXSFRVADDCWTF-UHFFFAOYSA-N

> <FORMULA>
C4H10NO5P

> <MOLECULAR_WEIGHT>
183.1

> <EXACT_MASS>
183.029659424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.015240547740716627

> <JCHEM_AVERAGE_POLARIZABILITY>
15.11189780222636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(hydroxycarbamoyl)propyl]phosphonic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-2.1092318416666664

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.19802479000612

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8103299146814913

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462929306715227

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
36.4276

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxycarbamoyl)propylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01695

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00226

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy-4-phosphonobutanamide

> <SYNONYMS>
4PBH; N-hydroxy-4-phosphono-butanamide

$$$$