Mrv0541 02231216322D          

 33 35  0  0  1  0            999 V2000
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   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
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 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02889

> <DATABASE_NAME>
drugbank

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

> <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>
InChIKey=SNMISNLUIRCRQE-BUJKQPHDSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
46.72141177521335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
483.195190147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H33NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-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_MASS>
483.4642

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.210061378364337

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.260042737070405

> <JCHEM_PKA_STRONGEST_BASIC>
7.0315908768114985

> <JCHEM_POLAR_SURFACE_AREA>
242.01999999999995

> <JCHEM_REFRACTIVITY>
105.18910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02889

> <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

$$$$