NND
  Mrv0541 02241213592D          

 24 24  0  0  0  0            999 V2000
    0.2211   -0.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9225   -1.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9225   -1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3515    0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -0.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0083   -1.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  1  0  0  0
  4  5  1  1  0  0  0
  4 20  1  0  0  0  0
  4 22  1  6  0  0  0
 20  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  6  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  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
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08283

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CN(CCCCCCCCC)[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
FTSCEGKYKXESFF-LXTVHRRPSA-N

> <FORMULA>
C15H31NO4

> <MOLECULAR_WEIGHT>
289.4109

> <EXACT_MASS>
289.225308485

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9586890560408459

> <JCHEM_AVERAGE_POLARIZABILITY>
34.571948567645194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.0440470939999997

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032479448915245

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902188679298558

> <JCHEM_PKA_STRONGEST_BASIC>
8.365624697325455

> <JCHEM_POLAR_SURFACE_AREA>
84.16

> <JCHEM_REFRACTIVITY>
78.74770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08283

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL

$$$$