439178
  -OEChem-10051719473D

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    4.6430    1.3725    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8308   -0.8272    1.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1124    0.6229    0.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2346    1.3159   -0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2455    1.2874    0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    0.9810    0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7632   -0.5137   -0.0278 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5451   -1.0560   -0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6733    2.3233   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -2.5678   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
GUBGYTABKSRVRQ-CUHNMECISA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.297

> <EXACT_MASS>
342.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.275057751022988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17368931723461

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.254374125721942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-cellobiose

> <JCHEM_VEBER_RULE>
0

$$$$