Mrv2104 06072104342D          

 19 18  0  0  1  0            999 V2000
    5.2230   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9376    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3665    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 15  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  3  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001862

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCC\C=C/[C@H](O)C#CC#C[C@H](O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1

> <INCHI_KEY>
QWCNQXNAFCBLLV-YWALDVPYSA-N

> <FORMULA>
C17H24O2

> <MOLECULAR_WEIGHT>
260.377

> <EXACT_MASS>
260.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1993208982469888e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.385974847211145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.375089679999999

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.76678386645967

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.025443773649998

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4532485953458125

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
82.6257

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
falcarindiol

> <JCHEM_VEBER_RULE>
0

$$$$