Mrv1909 01242321342D          

 30 32  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
   -8.2716    0.3019    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
 10 11  2  0  0  0  0
 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
 15 10  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03594

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCC(O)=O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClO8/c22-15-6-3-12(21-20(28)19(27)18(26)16(9-23)30-21)8-13(15)7-11-1-4-14(5-2-11)29-10-17(24)25/h1-6,8,16,18-21,23,26-28H,7,9-10H2,(H,24,25)/t16-,18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
FEQTYBVUYXLBGL-RQXATKFSSA-N

> <FORMULA>
C21H23ClO8

> <MOLECULAR_WEIGHT>
438.86

> <EXACT_MASS>
438.1081454

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996929949986129

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87622133773445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}methyl)phenoxy]acetic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.2320756570000007

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.567882402907014

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4923308792187906

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369034347

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
106.26609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-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>
DBMET03594

> <NAME>
EGT0001494

$$$$