Mrv2104 06072104342D          

 18 17  0  0  1  0            999 V2000
    2.0930   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  3  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001863

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1

> <INCHI_KEY>
UGJAEDFOKNAMQD-QXPKXGMISA-N

> <FORMULA>
C17H24O

> <MOLECULAR_WEIGHT>
244.378

> <EXACT_MASS>
244.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.135296394335702e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
31.554960622265504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.449993287000001

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.289410263002589

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5470119509626676

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
81.2642

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
falcarinol

> <JCHEM_VEBER_RULE>
0

$$$$