Mrv2104 06072104343D          

 19 18  0  0  0  0            999 V2000
   -7.2896    0.5196    1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    1.5502    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8190   -0.1210    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7550    0.8510   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920   -0.0768    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.7206   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -0.7040   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -0.8732   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -0.9310    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -0.7830   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.6727   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -0.9888    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071   -0.6931   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.6848   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.0254   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.5598   -0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6125   -0.0668    0.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9826   -1.1665    0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.5099    1.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  3  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  3  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001867

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17+/s2

> <INCHI_KEY>
DSVMWGREWREVQQ-RYODEGMTNA-N

> <FORMULA>
C17H24O2

> <MOLECULAR_WEIGHT>
260.377

> <EXACT_MASS>
260.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.515626897031035e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
33.150618482114226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.2191822199999995

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.20915661299667

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.185129431662986

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8325148974752568

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
82.77969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,8E,10S)-heptadeca-1,8-dien-4,6-diyne-3,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$