5468522
  -OEChem-12152013053D

 43 43  0     1  0  0  0  0  0999 V2000
    5.7507   -1.6598    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    1.8542   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5391    0.8011    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.3250   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    2.5482   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    1.1413    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.9730    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -1.2354   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    1.0150   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -2.3028   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    3.1405    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    0.3121   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286   -3.1751    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -2.6988    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.6068    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.5830   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -1.2721    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -0.0824   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -1.0101    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    0.3520    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053    1.3179   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    0.0897   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -0.8914   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    3.0016   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.8563   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    3.3511   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.7197    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    3.7287    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -0.9779   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    1.4539   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    3.9917    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    2.4555    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214   -2.8453   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286   -3.1499    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798   -4.2105   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -3.6949    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -2.7388    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -2.0223    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.8653    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    1.3039   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -1.9971    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    0.1261   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -2.2629    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  6 27  1  0  0  0  0
  7 11  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16102

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CCC[C@@](C)(C=C)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1

> <INCHI_KEY>
LFYJSSARVMHQJB-QIXNEVBVSA-N

> <FORMULA>
C18H24O

> <MOLECULAR_WEIGHT>
256.389

> <EXACT_MASS>
256.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0029547593653628285

> <JCHEM_AVERAGE_POLARIZABILITY>
31.523645909531968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dien-1-yl]phenol

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.624947392

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.528192746886448

> <JCHEM_PKA_STRONGEST_BASIC>
-5.947957449317027

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
85.4711

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
1

$$$$