Mrv1652310201623372D          

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   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 21 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12214

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(CC2=CC([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1

> <INCHI_KEY>
WHSOLWOTCHFFBK-ZQGJOIPISA-N

> <FORMULA>
C23H30O6S

> <MOLECULAR_WEIGHT>
434.55

> <EXACT_MASS>
434.17630986

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.56671534849312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-{5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl}-6-(hydroxymethyl)thiane-3,4,5-triol

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.276265767

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.892472031463633

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.854197829063242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7999287872573007

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
117.91489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl}-6-(hydroxymethyl)thiane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12214

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Luseogliflozin

> <SYNONYMS>
Luseogliflozin

$$$$