Mrv0541 05041404252D          

 64 67  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB04226

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)C[C@]([H])(N[C@]2([H])[C@@]([H])(C)O[C@]([H])(O[C@@]3([H])[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O[C@@]4([H])[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)O[C@]4([H])CO)O[C@]3([H])CO)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/t6-,7-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-/m1/s1

> <INCHI_KEY>
CUAQESWNTOXZJZ-RTNAABQMSA-N

> <FORMULA>
C25H45NO18

> <MOLECULAR_WEIGHT>
647.6207

> <EXACT_MASS>
647.263663641

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8833791538228537

> <JCHEM_AVERAGE_POLARIZABILITY>
62.6767011924684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.83

> <JCHEM_LOGP>
-7.5571912983333345

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.010323275550904

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.226601914276161

> <JCHEM_PKA_STRONGEST_BASIC>
7.879745232799299

> <JCHEM_POLAR_SURFACE_AREA>
321.17

> <JCHEM_REFRACTIVITY>
137.03859999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04226

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01543

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydro-Acarbose

$$$$