AD7
  Mrv0541 02241213222D          

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    1.4156   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0133   -0.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7278   -1.7907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4423   -0.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8  7  1  6  0  0  0
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M  END
> <DATABASE_ID>
DB07341

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1

> <INCHI_KEY>
GHTLMVRROQXELT-HTYYFBMYSA-N

> <FORMULA>
C20H39NO8

> <MOLECULAR_WEIGHT>
421.5256

> <EXACT_MASS>
421.267567229

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9804502203011816

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83608987812494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.882591547666666

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.57875162960854

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.962976550077189

> <JCHEM_PKA_STRONGEST_BASIC>
8.700317778417814

> <JCHEM_POLAR_SURFACE_AREA>
143.86

> <JCHEM_REFRACTIVITY>
103.96860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07341

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside

$$$$