DA8
  Mrv0541 02241213332D          

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M  END
> <DATABASE_ID>
DB07633

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1

> <INCHI_KEY>
FBVFDKBCZLMLQT-PPCMOIRNSA-N

> <FORMULA>
C20H38O9

> <MOLECULAR_WEIGHT>
422.5103

> <EXACT_MASS>
422.251582814

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.094116125230312e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
46.18704688894134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.7791299623333326

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192987967220931

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21548939502095

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9789511933967745

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
102.72470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside

$$$$