121942
  -OEChem-10051720393D

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   -0.9046   -0.2132   -0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4400    0.9076   -1.0702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4004   -0.6532    0.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9706   -1.2894    0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5743   -1.3060   -0.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8855   -1.0516    0.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7993    1.4044   -0.5781 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0600    0.4348    0.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8136    0.9629    1.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7526    0.2401   -0.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5002   -2.3593    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    2.4613    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -0.2543    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04681

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1

> <INCHI_KEY>
FHNIYFZSHCGBPP-ABBMIVAOSA-N

> <FORMULA>
C13H24O11

> <MOLECULAR_WEIGHT>
356.3231

> <EXACT_MASS>
356.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8995470761325626e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.270525432622534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-4.060248359999999

> <ALOGPS_LOGS>
0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.48640900728964

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.940193670433315

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
73.0879

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$