157355
  -OEChem-02142013023D

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    3.1042    1.5579    0.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7771    0.6241   -0.0579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    0.1575   -0.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5947   -0.6063   -0.9941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5538    0.3268   -0.2408 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0233   -2.0413   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5768   -2.8088   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12942

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1

> <INCHI_KEY>
VQHSOMBJVWLPSR-JVCRWLNRSA-N

> <FORMULA>
C12H24O11

> <MOLECULAR_WEIGHT>
344.3124

> <EXACT_MASS>
344.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005175338634870545

> <JCHEM_AVERAGE_POLARIZABILITY>
31.980754155713647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol

> <ALOGPS_LOGP>
-3.18

> <JCHEM_LOGP>
-5.500854494333333

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.710069436426757

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099718922094596

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974505917782067

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
70.8169

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactitol

> <JCHEM_VEBER_RULE>
0

$$$$