Mrv0541 07011309572D          

 31 34  0  0  0  0            999 V2000
   -1.9152    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.6790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    1.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -2.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2007   -2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 13  2  0  0  0  0
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 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
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 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08915

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H](CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C2=C1SC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1

> <INCHI_KEY>
DAYKLWSKQJBGCS-NRFANRHFSA-N

> <FORMULA>
C24H23NO5S

> <MOLECULAR_WEIGHT>
437.508

> <EXACT_MASS>
437.129693541

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99799907510247

> <JCHEM_AVERAGE_POLARIZABILITY>
46.3992640820758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.755157585000002

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.302100061283015

> <JCHEM_PKA_STRONGEST_BASIC>
0.9328811330066378

> <JCHEM_POLAR_SURFACE_AREA>
81.79000000000002

> <JCHEM_REFRACTIVITY>
127.7638

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08915

> <SECONDARY_ACCESSION_NUMBERS>
DB08483

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aleglitazar

> <SYNONYMS>
Aleglitazar

$$$$