PD7
  Mrv0541 02241214032D          

 27 26  0  0  0  0            999 V2000
    1.9489    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.2631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1945   -1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -2.3256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -3.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -1.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -0.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 11 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08376

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](COC(=O)CCCCCC)(COP(O)(O)=O)OC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1

> <INCHI_KEY>
JAXUAGQDLYDLQB-OAHLLOKOSA-N

> <FORMULA>
C17H33O8P

> <MOLECULAR_WEIGHT>
396.4129

> <EXACT_MASS>
396.191304544

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9007317815358653

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28995622273606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2,3-bis(heptanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.8772917806666665

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310820865

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
95.7538

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08376

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate

$$$$