HHG
  Mrv0541 02231217312D          

 18 17  0  0  0  0            999 V2000
   -3.5971   -0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -0.1796    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    0.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    0.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7394    1.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -1.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    0.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 18  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04199

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1

> <INCHI_KEY>
FIMVTNBZKNVWDN-QMMMGPOBSA-N

> <FORMULA>
C9H19O7P

> <MOLECULAR_WEIGHT>
270.2167

> <EXACT_MASS>
270.086839474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8548016475325497

> <JCHEM_AVERAGE_POLARIZABILITY>
25.89129919751203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-3-(hexanoyloxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.5127871983333339

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880525

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
58.9704

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04199

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosphate

$$$$