Mrv1909 03072017182D          

 24 26  0  0  0  0            999 V2000
    1.4109    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1393    1.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8497    0.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4290   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -0.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1393   -0.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7187    1.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    1.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    1.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -0.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559    1.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  7 14  1  1  0  0  0
 15 16  1  0  0  0  0
  1 20  1  0  0  0  0
 16 14  1  0  0  0  0
  8 17  1  1  0  0  0
  9 18  1  6  0  0  0
 12 19  1  1  0  0  0
 20 16  2  0  0  0  0
 13 21  1  6  0  0  0
 22 21  1  0  0  0  0
  9 12  1  0  0  0  0
 11  2  1  0  0  0  0
  5 23  2  0  0  0  0
  4  5  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02639

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
YUDPTGPSBJVHCN-JZYAIQKZSA-N

> <FORMULA>
C16H18O8

> <MOLECULAR_WEIGHT>
338.3093

> <EXACT_MASS>
338.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.2328363798869176e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.90882805786623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.48887919466666657

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090791017136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140013446118

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
79.95589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02639

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02256

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(alpha-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one

> <SYNONYMS>
4-Methylumbelliferyl a-D-glucopyranoside; 4-Methylumbelliferyl α-D-glucoside; 7-(alpha-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one; 7-(α-D-glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one

$$$$