B72
  Mrv0541 02241213252D          

 24 25  0  0  0  0            999 V2000
    4.6381    1.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    2.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    2.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -2.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 24  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 21  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 21  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07425

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(O)C=CC(CC2=C(C)C=C(OCC(O)=O)C=C2C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)

> <INCHI_KEY>
QNAZTOHXCZPOSA-UHFFFAOYSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.4022

> <EXACT_MASS>
328.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993976037495447

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40315702323678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)acetic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
5.3536384933333325

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.621196467826103

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9254518933845133

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8847695171632

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
94.59709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07425

> <SECONDARY_ACCESSION_NUMBERS>
DB06018

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sobetirome

> <SYNONYMS>
Sobetirome

$$$$