46937109
  -OEChem-10051721113D

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   -4.2083   -1.8622   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    3.2313   -0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -1.1132    0.8868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1732    0.3552    0.6505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1932   -1.7172   -0.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9760    1.1315    0.0927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0827   -0.8326   -0.9629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3447    2.5750   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -0.5204   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -0.6679    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -0.2275   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -0.4188    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783    0.0292   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -0.0929    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.4345   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    0.3515    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -1.6637    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999    0.4012   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836   -2.7109   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5435   -1.7124    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -0.8064   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6582   -2.1359    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8119    0.1458    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.4756    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -2.4452   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4553   -0.5641   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246   -1.1423    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07923

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HEGSGKPQLMEBJL-QSLWVIQJSA-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+/m0/s1

> <INCHI_KEY>
HEGSGKPQLMEBJL-QSLWVIQJSA-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>
32.57497879911709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,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>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$