Lubimin
  Mrv2104 06072104192D          

 17 18  0  0  0  0            999 V2000
    6.4642   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324   -2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787   -2.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2650   -3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.9470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1787   -2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7497   -2.1301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4643   -3.3676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4643   -4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932   -0.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730   -5.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   -4.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9  2  1  0  0  0  0
  2 10  1  0  0  0  0
  4  3  1  6  0  0  0
  3  6  1  0  0  0  0
  4  5  1  1  0  0  0
  5  7  1  0  0  0  0
  7  6  1  0  0  0  0
  7 16  1  1  0  0  0
  8 13  1  6  0  0  0
  9 12  1  6  0  0  0
 10 11  1  6  0  0  0
 13 14  2  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000136

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/s2

> <INCHI_KEY>
CEVNHRPKRNTGKO-MNBPDBLXNA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.768536255539956e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
27.615372593083244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.315279510666667

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.994296732220878

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.224898869195531

> <JCHEM_PKA_STRONGEST_BASIC>
-2.699829526325887

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
69.03779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lubimin

> <JCHEM_VEBER_RULE>
1

$$$$