Mrv0541 05041402062D          

 20 20  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -0.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  1  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  6  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02592

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1

> <INCHI_KEY>
BKLICLLAHMTUPK-UNGCPHIMSA-N

> <FORMULA>
C8H15O8P

> <MOLECULAR_WEIGHT>
270.1737

> <EXACT_MASS>
270.050453968

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0930527165792743

> <JCHEM_AVERAGE_POLARIZABILITY>
23.010002925600446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.3548494496666663

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.69111767123116

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7972234777190117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1992353015290758

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
53.729299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02592

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01018

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbaphosphonate

$$$$