9549264
  -OEChem-10051721113D

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    4.7343    0.3204   -1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -2.7224    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    3.6026    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2919   -1.0923    0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.3179   -0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8906   -1.5089   -0.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5161    1.2878    0.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8641   -0.4340    0.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7501    2.6992   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.1555    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.6179   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.0648    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -0.4377   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5410    0.2318    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409   -0.2163   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0452    0.5355    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3358    0.1228   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -1.1347    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.6266    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -1.7173   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    1.3191    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -0.3787    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    2.9898   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.7983   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -0.4036    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7440   -0.4146   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.7076   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -0.1279    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    1.1504    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -1.7320    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07924

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1

> <INCHI_KEY>
HEGSGKPQLMEBJL-MBJXGIAVSA-N

> <FORMULA>
C14H28O6

> <MOLECULAR_WEIGHT>
292.3685

> <EXACT_MASS>
292.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.076858409509656e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.33363484440686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.8127609603333328

> <ALOGPS_LOGS>
-1.26

> <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>
99.38000000000001

> <JCHEM_REFRACTIVITY>
72.95220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$