Mrv0541 02241221122D          

 18 20  0  0  1  0            999 V2000
    4.3767    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    2.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995    1.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    0.8177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6149    0.4268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3166   -0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2012    1.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0540    1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 17  1  1  0  0  0
  6 18  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB005891

> <DATABASE_NAME>
foodb

> <SMILES>
C\C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1

> <INCHI_KEY>
KTEXNACQROZXEV-SLXBATTESA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.80479395984945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.0²,⁴]tetradec-7-en-13-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.071292598333333

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2427719335752

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
68.5529

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-parthenolide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB005891

> <GENERIC_NAME>
Parthenolide

$$$$