Mrv1652306231701032D          

 33 35  0  0  0  0            999 V2000
    2.7658   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.0236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3234    0.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5924   -0.1831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8957    0.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9300    1.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1230    2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201   -0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -1.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    1.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    1.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230    0.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    0.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 19 24  1  6  0  0  0
 20 25  1  6  0  0  0
 21 26  1  6  0  0  0
 27 12  1  0  0  0  0
 22 27  1  6  0  0  0
 28 18  1  0  0  0  0
 28 22  1  0  0  0  0
 18 30  1  6  0  0  0
 19 31  1  1  0  0  0
 20 32  1  6  0  0  0
 21 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002509

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@]1(CO)O[C@]2(OCC3=C2C=C(CC2=CC=C(CC)C=C2)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6.H2O/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;1H2/t18-,19-,20+,21-,22+;/m1./s1

> <INCHI_KEY>
ZXOCGDDVNPDRIW-NHFZGCSJSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.459

> <EXACT_MASS>
404.183503242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.15220874309206

> <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 hydrate

> <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 hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002509

> <NAME>
Tofogliflozin hydrate

> <DRUG_DRUGBANK_ID>
DB11824

> <DRUG_NAME>
Tofogliflozin

> <CAS_NUMBER>
1201913-82-7

> <UNII>
P8DD8KX4O4

$$$$