Mrv1652310201622512D          

 28 31  0  0  1  0            999 V2000
    9.2416    4.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543    3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409    3.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8536    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0402    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8014    3.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6148    3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6522    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    0.7637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8147    0.3812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1180    0.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1523    1.6473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8833    2.0298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5800    1.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    3.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -0.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11824

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC=C(CC2=CC=C3CO[C@]4(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1

> <INCHI_KEY>
VWVKUNOPTJGDOB-BDHVOXNPSA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.444

> <EXACT_MASS>
386.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47609664932469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3'R,4'S,5'S,6'R)-6-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-3',4',5'-triol

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.470378755666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.13664720425471

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.00127276493647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981583224532212

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
103.32879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3'R,4'S,5'S,6'R)-6-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-3',4',5'-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11824

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tofogliflozin

> <SYNONYMS>
Tofogliflozin; Tofogliflozin anhydrous

> <SALTS>
Tofogliflozin hydrate

$$$$