Mrv1909 11262021272D          

 24 23  0  0  0  0            999 V2000
   -0.0073   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077   -0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15955

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+

> <INCHI_KEY>
HUCXKZBETONXFO-NJFMWZAGSA-N

> <FORMULA>
C23H38O

> <MOLECULAR_WEIGHT>
330.556

> <EXACT_MASS>
330.292265844

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5190573977359358e-20

> <JCHEM_AVERAGE_POLARIZABILITY>
43.44829376031231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
7.001104090333334

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.598762051814713

> <JCHEM_PKA_STRONGEST_BASIC>
-7.277827143039398

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
111.43109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearyl alcohol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15955

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Teprenone

> <SYNONYMS>
Geranylgeranylacetone; Teprenona; Teprenone; Teprenonum; Tetraprenylacetone

$$$$