828
  Mrv0541 02231215022D          

  8  8  0  0  1  0            999 V2000
    3.6020    0.0231    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.0231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  6  0  0  0
  2  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00828

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1O[C@@H]1P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1

> <INCHI_KEY>
InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.802823765291116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
138.008195224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.7377748799999998

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MASS>
138.059

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.82082800096408

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2504967658604222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.306369310142533

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
25.8737

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-methyloxiran-2-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00828

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosfomycin

> <SYNONYMS>
Fosfocina; Phosphomycin; Phosphonomycin

> <BRANDS>
Monurol; Veramina

> <SALTS>
Fosfomycin calcium monohydrate; Fosfomycin disodium; Fosfomycin tromethamine

$$$$