446987
  -OEChem-09051811113D

 15 15  0     1  0  0  0  0  0999 V2000
    1.0624    0.1655   -0.0159 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -1.2638    0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.8013   -0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.1310    1.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    1.5024   -0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.7307   -0.6917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7226   -0.1173   -0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8927    1.1142    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096   -1.2813   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -0.2466   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.2653    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    1.0822    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    1.9907   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.4828   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    0.6350    2.1567 H   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
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YMDXZJFXQJVXBF-STHAYSLISA-N/SDF?record_type=3d

> <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>
YMDXZJFXQJVXBF-STHAYSLISA-N

> <FORMULA>
C3H7O4P

> <MOLECULAR_WEIGHT>
138.059

> <EXACT_MASS>
138.008195224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.802823765292468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_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>
-4.306369310142532

> <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>
fosfomycin

> <JCHEM_VEBER_RULE>
0

$$$$