Mrv0541 01101412212D          

 28 30  0  0  0  0            999 V2000
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    6.1792  -25.4958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8912  -25.9042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6032  -25.4958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6032  -24.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8912  -24.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189  -24.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635  -24.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3171  -25.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653  -25.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1698  -23.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7446  -23.0488    0.0000 C   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
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  1  8  1  1  0  0  0
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  1  6  1  0  0  0  0
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  4  9  1  6  0  0  0
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  2  3  1  0  0  0  0
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  2 10  1  6  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06292

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
JVHXJTBJCFBINQ-ADAARDCZSA-N

> <FORMULA>
C21H25ClO6

> <MOLECULAR_WEIGHT>
408.873

> <EXACT_MASS>
408.133966239

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.591048215706855e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87616970960357

> <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-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.1109003033333336

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.456757261629468

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.56788240171166

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369034347

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
104.93010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06292

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dapagliflozin

> <SYNONYMS>
(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; Dapagliflozin; Dapagliflozina

> <PRODUCTS>
Accel-dapagliflozin; Ag-dapagliflozin; Apo-dapagliflozin; Apo-dapagliflozin-metformin; Auro-dapagliflozin; Auro-dapagliflozin / Metformin; Dapagliflozin; Dapagliflozin Viatris; Dapagliflozin and Metformin Hydrochloride; Ebymect; Edistride; Farxiga; Forxiga; Gln-dapagliflozin; Jamp Dapagliflozin; M-dapagliflozin; Nat-dapagliflozin; Nra-dapagliflozin; PMS-dapagliflozin; Pro-dapagliflozin; Qtern; Qternmet XR; Riva-dapagliflozin; Sandoz Dapagliflozin; Taro-dapagliflozin; Teva-dapagliflozin; Xigduo; Xigduo XR

> <SALTS>
Dapagliflozin propanediol monohydrate

$$$$