Mrv1909 01242321382D          

 33 36  0  0  1  0            999 V2000
   -7.5572    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    6.9020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.1296    5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1296    4.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8440    4.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5585    4.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5585    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8440    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2730    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9874    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2730    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8440    3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    5.6645    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 18 23  1  6  0  0  0
 17 24  1  1  0  0  0
 16 25  1  6  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
  7 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03596

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(=C1)C(O)C1=CC=C(OCCOC2CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClO8/c25-18-8-3-14(24-23(30)22(29)21(28)19(12-26)33-24)11-17(18)20(27)13-1-4-15(5-2-13)31-9-10-32-16-6-7-16/h1-5,8,11,16,19-24,26-30H,6-7,9-10,12H2/t19-,20?,21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
FSUXVQNTXXUWEN-PZMMHDCHSA-N

> <FORMULA>
C24H29ClO8

> <MOLECULAR_WEIGHT>
480.94

> <EXACT_MASS>
480.1550956

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.4620315555905175e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
50.234204491062414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.0977777700000009

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.228491441830107

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.519670383204662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369060392

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
119.79769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03596

> <NAME>
EGT0001663

$$$$