Mrv0541 02231218162D          

 28 29  0  0  1  0            999 V2000
    7.3659    4.1804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    4.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    3.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 28  1  0  0  0  0
 10  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06536

> <DATABASE_NAME>
drugbank

> <SMILES>
CCO[C@@H](CC1=CC=C(OCCC2=CC=C(OS(C)(=O)=O)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1

> <INCHI_KEY>
CXGTZJYQWSUFET-IBGZPJMESA-N

> <FORMULA>
C20H24O7S

> <MOLECULAR_WEIGHT>
408.465

> <EXACT_MASS>
408.124273812

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994630310801901

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56202987241289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)phenyl]ethoxy}phenyl)propanoic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.142194150999999

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.730182447999135

> <JCHEM_PKA_STRONGEST_BASIC>
-4.123135970669264

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
103.52280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06536

> <SECONDARY_ACCESSION_NUMBERS>
DB07399

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tesaglitazar

> <SYNONYMS>
Tesaglitazar

> <INTERNATIONAL_BRANDS>
Galida

$$$$