Mrv1902 04231915312D          

 29 31  0  0  0  0            999 V2000
    6.1691  -24.6466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1691  -25.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8811  -25.8801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5932  -25.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5932  -24.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8811  -24.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089  -24.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534  -24.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071  -25.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552  -25.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811  -26.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510  -23.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188  -24.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340  -24.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369  -23.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185  -23.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063  -23.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521  -23.0076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4472  -24.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1632  -24.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720  -24.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5874  -24.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5907  -23.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8726  -23.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1601  -23.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3061  -23.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0197  -23.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7350  -23.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4444  -25.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  1  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  1  8  1  1  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  1  6  1  0  0  0  0
 15 18  1  0  0  0  0
  4  9  1  6  0  0  0
 14 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  2 10  1  6  0  0  0
 20 21  2  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
  3 11  1  1  0  0  0
 22 23  2  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  0  0  0  0
  8 12  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  5  6  1  0  0  0  0
 23 26  1  0  0  0  0
  7 13  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02425

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(C=C1)C(O)C1=C(Cl)C=CC(=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO7/c1-2-28-13-6-3-11(4-7-13)17(24)14-9-12(5-8-15(14)22)21-20(27)19(26)18(25)16(10-23)29-21/h3-9,16-21,23-27H,2,10H2,1H3/t16-,17?,18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
CUYACVYWMLAWJY-KPMIJUJFSA-N

> <FORMULA>
C21H25ClO7

> <MOLECULAR_WEIGHT>
424.87

> <EXACT_MASS>
424.1288808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.77101959542247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)(hydroxy)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.0359966963333338

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.22878248907518

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.519751480556163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369060392

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
106.2916

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02425

> <NAME>
Dapagliflozin BMS-639432, M12 metabolite

> <UNII>
4Q4V69OR2P

$$$$