Mrv0541 05031421562D          

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M  END
> <DATABASE_ID>
DB02889

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1

> <INCHI_KEY>
SNMISNLUIRCRQE-SFSRYZOZSA-N

> <FORMULA>
C19H33NO13

> <MOLECULAR_WEIGHT>
483.4642

> <EXACT_MASS>
483.195190147

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5181071282118046

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67483990958738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-5.8437232109999995

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21006137836434

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.260042737070407

> <JCHEM_PKA_STRONGEST_BASIC>
7.031590876811501

> <JCHEM_POLAR_SURFACE_AREA>
242.01999999999992

> <JCHEM_REFRACTIVITY>
105.18909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02889

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00191

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose

$$$$