Mrv0541 08221314182D          

 12 10  0  0  1  0            999 V2000
    0.8350   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -0.8796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2920   -0.1652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2920    1.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -0.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    0.6598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    0.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  3  8  1  6  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  2 11  1  1  0  0  0
  3 12  1  1  0  0  0
M  CHG  1   9   2
M  END
> <DATABASE_ID>
DBSALT000780

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O4P.Ca.H2O/c1-2-3(7-2)8(4,5)6;;/h2-3H,1H3,(H2,4,5,6);;1H2/q;+2;/t2-,3+;;/m0../s1

> <INCHI_KEY>
MSHCINMVQZDXTG-JSTPYPERSA-N

> <FORMULA>
C3H9CaO5P

> <MOLECULAR_WEIGHT>
196.152

> <EXACT_MASS>
195.981351065

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2320290852372056

> <JCHEM_AVERAGE_POLARIZABILITY>
10.614802861444383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.7377748799999998

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.82082800096408

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2504967658604225

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000780

> <NAME>
Fosfomycin calcium monohydrate

> <DRUG_DRUGBANK_ID>
DB00828

> <DRUG_NAME>
Fosfomycin

> <CAS_NUMBER>
26469-67-0

> <UNII>
T330QG2NYS

$$$$