Mrv1572004081602562D          

 34 34  0  0  0  0            999 V2000
   -1.7751    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    1.8602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    1.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    0.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2039    0.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.2037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9184   -0.6212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2039   -1.0337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4895   -0.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7752   -1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7960   -1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0814   -1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -1.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 18  1  1  1  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 21 25  1  6  0  0  0
 22 26  1  1  0  0  0
 20 27  1  1  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001101

> <DATABASE_NAME>
drugbank

> <SMILES>
O.C[C@H](O)CO.CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO6.C3H8O2.H2O/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;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1

> <INCHI_KEY>
GOADIQFWSVMMRJ-UPGAGZFNSA-N

> <FORMULA>
C24H35ClO9

> <MOLECULAR_WEIGHT>
502.99

> <EXACT_MASS>
502.1969604

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
42.527287267336504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-propane-1,2-diol (2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.1109003033333336

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.456757261629466

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.56788240171166

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369034347

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
104.93009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-1,2-propanediol dapagliflozin hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001101

> <NAME>
Dapagliflozin propanediol monohydrate

> <DRUG_DRUGBANK_ID>
DB06292

> <DRUG_NAME>
Dapagliflozin

> <CAS_NUMBER>
960404-48-2

> <UNII>
887K2391VH

$$$$