446584
  -OEChem-10051720293D

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    4.7480   -1.4479   -0.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4172    2.8674    1.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.2419   -0.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7397    0.8707   -1.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2029   -1.3342    0.1027 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1564   -0.6477   -0.0210 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3396   -1.2897   -0.7419 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6452   -1.0142   -0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0911    1.3466   -0.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7980    0.4748    0.3004 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5495    0.9834    1.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0178    0.1679   -0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6867   -2.3969    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.4820    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    0.2001    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    0.5413   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -1.8331   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.1665    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6691   -1.5891    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4225    0.4541    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04155

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])F)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

> <INCHI_KEY>
KWMZPXRIEZDXAQ-QRZGKKJRSA-N

> <FORMULA>
C12H21FO10

> <MOLECULAR_WEIGHT>
344.2875

> <EXACT_MASS>
344.111875097

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.83473818020017e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.712373279509936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-3.812283089666667

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.394366147826297

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.280013494268928

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810957088284855

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
66.6446

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$