Mrv1572004221604042D          

 22 24  0  0  1  0            999 V2000
    1.5993   -3.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5491   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -1.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4914   -0.2802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6694   -0.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8159   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5628    0.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    0.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -0.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -3.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -0.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  6  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  5  1  0  0  0  0
 11 20  1  1  0  0  0
 12 21  1  6  0  0  0
 13 22  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM017552

> <DATABASE_NAME>
chemdb

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

> <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-QLIGOWBFSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.322

> <EXACT_MASS>
248.141244504

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.02953880201855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,7Z,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>
68.55290000000001

> <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

> <NAME>
Parthenolide

> <CAS>
20554-84-1

$$$$