Mrv1909 02142022072D          

 11 10  0  0  0  0            999 V2000
   -2.1425   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.2132    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    1.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -0.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02948

> <DATABASE_NAME>
drugbank

> <SMILES>
ON(CCCP(O)(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)

> <INCHI_KEY>
GJXWDTUCERCKIX-UHFFFAOYSA-N

> <FORMULA>
C4H10NO5P

> <MOLECULAR_WEIGHT>
183.0997

> <EXACT_MASS>
183.029658947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1469336031153967

> <JCHEM_AVERAGE_POLARIZABILITY>
15.062126568413825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-2.2112333496666663

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.086501276307883

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8097414600370398

> <JCHEM_PKA_STRONGEST_BASIC>
-5.64034901330745

> <JCHEM_POLAR_SURFACE_AREA>
98.07

> <JCHEM_REFRACTIVITY>
36.834900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02948

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01469

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Fosmidomycin

> <SYNONYMS>
Fosmidomycin; Fosmidomycina; Fosmidomycine; Fosmidomycinum

> <SALTS>
Fosmidomycin sodium

$$$$