DR4
  Mrv0541 02231217502D          

 29 29  0  0  0  0            999 V2000
   -5.9724    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    0.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3164    0.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309    0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7455    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    1.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7455   -1.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -1.1325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3164   -1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8873   -1.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    0.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309    0.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -0.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -0.4279    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  2  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 19  1  0  0  0  0
 16 26  1  1  0  0  0
 17 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 28  1  1  0  0  0
 23 24  1  1  0  0  0
 23 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04680

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCCC(=O)OC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1

> <INCHI_KEY>
ZJZBQHWSENWEMY-DZQJYWQESA-N

> <FORMULA>
C16H30O8

> <MOLECULAR_WEIGHT>
350.4046

> <EXACT_MASS>
350.194067936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.076858409509656e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.416548726603324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.08298191633333324

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
83.98770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04680

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GALACTOSE GREASE

$$$$