Mrv1909 02142022082D          

 12 10  0  0  0  0            999 V2000
   -2.1413   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.2027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -1.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.2132    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.1989    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    0.7742    0.0000 Na  0  3  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  CHG  2  10  -1  12   1
M  END
> <DATABASE_ID>
DBSALT002936

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].ON(CCCP(O)([O-])=O)C=O

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

> <INCHI_KEY>
ZZPUYRHMTGOTEU-UHFFFAOYSA-M

> <FORMULA>
C4H9NNaO5P

> <MOLECULAR_WEIGHT>
205.082

> <EXACT_MASS>
205.01160367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1469336031153972

> <JCHEM_AVERAGE_POLARIZABILITY>
14.734004856432122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen [3-(N-hydroxyformamido)propyl]phosphonate

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-2.2112333496666663

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.086501276307882

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8097414600370398

> <JCHEM_PKA_STRONGEST_BASIC>
-5.64034901330745

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
35.7132

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002936

> <NAME>
Fosmidomycin sodium

> <DRUG_DRUGBANK_ID>
DB02948

> <DRUG_NAME>
Fosmidomycin

> <CAS_NUMBER>
66508-37-0

> <UNII>
IYI1EW66CX

$$$$