AGA
  Mrv0541 02241213222D          

 32 31  0  0  0  0            999 V2000
   -6.2184    0.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    1.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8621    1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.8769    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9766    0.1309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2718    1.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3863   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -1.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -0.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    1.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 31  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 12 32  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
DB07349

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CO)CO[P@@]([O-])(=O)OC[C@@]([H])(COC(=O)CCCC)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1

> <INCHI_KEY>
UQSXQYRZHMGKIE-DLBZAZTESA-M

> <FORMULA>
C19H36O10P

> <MOLECULAR_WEIGHT>
455.4569

> <EXACT_MASS>
455.204608884

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999924547807385

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10405787947467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-{[(2S)-2,3-dihydroxypropyl phosphonato]oxy}-3-(pentanoyloxy)propan-2-yl octanoate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.4902468843333327

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908428

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
151.65

> <JCHEM_REFRACTIVITY>
106.7682

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE

$$$$