Mrv1909 01292016092D          

 31 34  0  0  0  0            999 V2000
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   -2.0751   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0701   -2.0627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5032   -0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 19 26  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB09038

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(O[C@H]3CCOC3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1

> <INCHI_KEY>
OBWASQILIWPZMG-QZMOQZSNSA-N

> <FORMULA>
C23H27ClO7

> <MOLECULAR_WEIGHT>
450.91

> <EXACT_MASS>
450.1445309

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.5910466600203e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
46.11710454123466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6553187060000008

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.456757206604877

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.567882362588916

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369034347

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
113.79159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09038

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Empagliflozin

> <SYNONYMS>
(1S)-1,5-anhydro-1-(4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl)-D-glucitol; 1-chloro-4-(glucopyranos-1-yl)-2-(4-(tetrahydrofuran-3-yloxy)benzyl)benzene; Empagliflozin; Empagliflozina; Empagliflozine; Empagliflozinum

> <PRODUCTS>
Glyxambi; Jardiance; Synjardy; Synjardy XR; Trijardy XR

$$$$