Mrv1909 03242121142D          

 25 25  0  0  0  0            999 V2000
   -0.3540   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -3.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    1.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8 13  2  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14  7  2  0  0  0  0
 15 12  2  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 11  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 25 13  1  0  0  0  0
  6  3  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05785

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(\C=C\C=C(/C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+

> <INCHI_KEY>
JMPZTWDLOGTBPM-OUQSKUGOSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.507

> <EXACT_MASS>
340.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6874931352756592e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9250821447193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-7-(3,5-di-tert-butylphenyl)-3-methylocta-2,4,6-trienoic acid

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
6.823386024666668

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5706409646118855

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
109.5929

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-7-(3,5-di-tert-butylphenyl)-3-methylocta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05785

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LGD-1550

$$$$