B3H
  Mrv0541 02241213252D          

 22 21  0  0  0  0            999 V2000
    0.4437    0.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -0.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -0.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3018    0.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 22  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07416

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCC)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
JCEXPOMAGTUEEX-AWEZNQCLSA-N

> <FORMULA>
C16H30O5

> <MOLECULAR_WEIGHT>
302.4064

> <EXACT_MASS>
302.20932407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6333353856751295e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26483351235683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.5562891470000006

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784012018386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772731431567

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
80.27989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07416

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE

$$$$