Capsidiol
  Mrv2104 06072104192D          

 17 18  0  0  1  0            999 V2000
   -0.2101   -0.1213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2101    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2101   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    1.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5043    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -0.1213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6391   -0.1213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9246   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000110

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1

> <INCHI_KEY>
BXXSHQYDJWZXPB-OKNSCYNVSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.233634213640179e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
27.467877962109306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
1.9069395216666671

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.109427768957614

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.349248791835814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.870269296051214

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
70.51679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capsidiol

> <JCHEM_VEBER_RULE>
0

$$$$