AIG
  Mrv0541 02241213222D          

 23 23  0  0  0  0            999 V2000
   -0.9189    0.2461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2045    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -0.5789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2045   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.9914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3479   -0.5789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0624   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.2461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6334    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -1.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    0.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -1.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -1.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.0459    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 19  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 20  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  5 21  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 22  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 23  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
M  END
> <DATABASE_ID>
DB07357

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
MSXUDXAZMKOOST-YBXAARCKSA-N

> <FORMULA>
C12H25NO5

> <MOLECULAR_WEIGHT>
263.3306

> <EXACT_MASS>
263.173272915

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9848054871191722

> <JCHEM_AVERAGE_POLARIZABILITY>
29.36669568373904

> <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-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.18325816633333292

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.592715883288783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.674377720751835

> <JCHEM_PKA_STRONGEST_BASIC>
8.811733713140699

> <JCHEM_POLAR_SURFACE_AREA>
105.17

> <JCHEM_REFRACTIVITY>
65.4077

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07357

> <DRUG_GROUPS>
experimental

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

$$$$