Mrv0541 06171313482D          

 32 35  0  0  1  0            999 V2000
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    8.6622   -9.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3756   -8.7482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3732   -7.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6576   -7.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443   -7.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2286   -7.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646   -9.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1576   -7.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0911   -9.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -9.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -6.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5553   -7.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268   -7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1137   -6.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3291   -6.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5114   -6.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0699   -5.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3248   -4.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1894   -5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8025   -5.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5433   -6.5642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5919   -7.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  4  9  1  0  0  0  0
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  1 11  1  6  0  0  0
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  9 13  2  0  0  0  0
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  4 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08907

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
XTNGUQKDFGDXSJ-ZXGKGEBGSA-N

> <FORMULA>
C24H25FO5S

> <MOLECULAR_WEIGHT>
444.516

> <EXACT_MASS>
444.140672805

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.5570924357592363e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64118826520369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.520655085333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.46459364774679

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.573369338521745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791903690129615

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
116.13530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08907

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Canagliflozin

> <SYNONYMS>
Canagliflozin; Canagliflozin anhydrous; Canagliflozina

> <PRODUCTS>
Invokamet; Invokamet XR; Invokana; Vokanamet

> <SALTS>
Canagliflozin hydrate

$$$$