Mrv2104 06072104342D          

 22 21  0  0  0  0            999 V2000
   14.3612    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6467    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9323    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2178    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5033    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7888    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731   -1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001865

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+

> <INCHI_KEY>
UZDRBZORBWOTCF-SDNWHVSQNA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.1503698191068626e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01146100809266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl acetate

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.816215090333333

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.501589886075097

> <JCHEM_PKA_STRONGEST_BASIC>
-3.454204583830753

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
91.77720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$