AOG
  Mrv0541 02241213232D          

 25 25  0  0  0  0            999 V2000
   -1.5815    0.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8671    0.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -0.6350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8671   -1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -1.0476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0106   -0.6350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7251   -1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2961    0.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -1.8726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -1.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 22  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  5 23  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 24  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 25  1  6  0  0  0
 10 11  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07378

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/t10-,11+,12+,13-,14-/m1/s1

> <INCHI_KEY>
HABUHWBZDNZBSI-MBJXGIAVSA-N

> <FORMULA>
C14H29NO5

> <MOLECULAR_WEIGHT>
291.3838

> <EXACT_MASS>
291.204573043

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9848054871191722

> <JCHEM_AVERAGE_POLARIZABILITY>
33.607772719871335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-4-amino-2-(hydroxymethyl)-6-(octyloxy)oxane-3,5-diol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.7058791636666661

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.59271588328878

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.674377720751824

> <JCHEM_PKA_STRONGEST_BASIC>
8.811733713140699

> <JCHEM_POLAR_SURFACE_AREA>
105.17

> <JCHEM_REFRACTIVITY>
74.6097

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07378

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL

$$$$