7427
  -OEChem-10051722443D

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    3.7799   -1.8878    1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    1.8878    1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3352   -2.3158   -2.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8461    0.8196   -0.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7369   -1.7413    0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7369    1.7413    0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8395   -0.9637    1.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8396    0.9637    1.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5809   -0.0542    0.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5808    0.0542    0.2231 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5989    0.7846   -0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5989   -0.7846   -0.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3065    1.5817   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -1.5817   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -1.4760   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2028   -2.4901   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12310

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
HDTRYLNUVZCQOY-LIZSDCNHSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.187908956672868e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.139303678846364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427499300678097

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905896476873203

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084769765199

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$