14899645
  -OEChem-10051721143D

 36 36  0     0  0  0  0  0  0999 V2000
   -4.6962   -0.8056   -0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.3524    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.0780    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    0.5849   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -1.0389    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369    0.2889   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -0.7538    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655    1.1963   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    0.1403    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.3892   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    0.4047    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -1.1246   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -0.2276   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    0.0478   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    1.3991    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041    1.7080   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016   -0.2281    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -1.3935    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -0.1765   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    0.9591    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    1.6261   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    0.4734   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -2.0765    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -0.9681    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.4230    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653   -0.7556   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3097    0.9687   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    1.0607   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    2.2487   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    0.6336    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -2.0870   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    1.0836    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.6237   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    2.1602    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802    2.6991    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    1.0004   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08085

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCC1=CC=C(C=C1)C(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3

> <INCHI_KEY>
IINHTEWASPUCMH-UHFFFAOYSA-N

> <FORMULA>
C15H20O

> <MOLECULAR_WEIGHT>
216.3187

> <EXACT_MASS>
216.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.00890805385102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hexylphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
5.023451056

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.251292422085007

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
69.1547

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$