501640
  -OEChem-10051721173D

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   -3.5541   -0.3602   -1.0447 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3816   -2.4944   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.4767    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -0.5962    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4029    0.6195   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3387    0.5269   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3511   -1.6491    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FTSCEGKYKXESFF-LXTVHRRPSA-N/SDF?record_type=3d

> <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

$$$$