R12
  Mrv0541 02241214062D          

 23 23  0  0  0  0            999 V2000
    3.4739    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -0.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9563   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    1.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -2.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -0.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  1  0  0  0
 13 23  1  1  0  0  0
 14 15  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08455

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)C=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-13(6-5-7-14(2)10-19(21)22)8-9-18-15(3)11-17(20)12-16(18)4/h5-9,11-12,14,20H,10H2,1-4H3,(H,21,22)/b7-5+,9-8+,13-6+/t14-/m1/s1

> <INCHI_KEY>
InChIKey=NGRFDFMAPACMPF-IAYLVMQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91764197734959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
300.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.973567615333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
300.3921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.730679215659219

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.942572451109707

> <JCHEM_PKA_STRONGEST_BASIC>
-5.94938687560746

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
93.8163

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08455

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,6,8-TRIENOIC ACID

$$$$