Mrv0541 02231215392D          

 11 10  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    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  CHG  2   9  -1  10  -1
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)/p-2

> <INCHI_KEY>
InChIKey=AKXSFRVADDCWTF-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.41876634781832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
181.014008883

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C4H8NO5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(hydroxycarbamoyl)propyl]phosphonate

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-2.1092318416666664

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
181.0838

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
112.52000000000001

> <JCHEM_REFRACTIVITY>
34.184200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxycarbamoyl)propylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy-4-Phosphono-Butanamide

$$$$