9888484
  -OEChem-10051722503D

 57 59  0     1  0  0  0  0  0999 V2000
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   -2.8317   -2.4045    1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    0.1701    1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.9671   -0.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5379    4.2126   -0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -3.1200   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -2.9753   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -2.0404    0.2879 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2282   -1.7800    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -3.6208    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -2.1948   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -2.6506    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -2.7059   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -3.4857    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -2.0597   -1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -0.3207    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -1.9402    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    1.1753    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -1.4387    2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.2860    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051    2.0735   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    3.2136    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.3085    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    3.0961   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    3.8862   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.7500   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    4.7052    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    2.4217   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    4.3768    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    3.2350   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -4.1194   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -3.0793   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.0597    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683   -2.1351   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916   -1.8690    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -4.2368    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -1.6837   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -3.6913    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -2.3095    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -4.0291    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -1.4490   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    0.2656   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -0.2473   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -1.5183    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -0.4218    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -1.6365    3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    0.5848    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    2.0352   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    2.3893    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    3.8023   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361   -0.8991   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    2.1128   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
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 31 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12662

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OKJHGOPITGTTIM-DEOSSOPVSA-N/SDF?record_type=3d

> <SMILES>
CO[C@@H](CC1=CC=C(OCCCOC2=CC=C(OC3=CC=CC=C3)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)/t24-/m0/s1

> <INCHI_KEY>
OKJHGOPITGTTIM-DEOSSOPVSA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.477

> <EXACT_MASS>
422.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.66762691500177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methoxy-3-{4-[3-(4-phenoxyphenoxy)propoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.874248616666667

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.642465778557186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.520678860175854

> <JCHEM_POLAR_SURFACE_AREA>
74.22

> <JCHEM_REFRACTIVITY>
116.33160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naveglitazar

> <JCHEM_VEBER_RULE>
0

$$$$