Mrv1652309112204482D          

 21 20  0  0  1  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -0.3316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2862    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151   -0.3316    0.0000 O   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
  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308772

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-17(2)13-11-9-7-5-3-4-6-8-10-12-14-21-16-18(20)15-19/h4,6,12,14,17-20H,3,5,7,9,11,13,15-16H2,1-2H3/b6-4-,14-12-/t18-/m0/s1

> <INCHI_KEY>
AAYSBNXVIDAGPI-CJJJYPBWSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.435

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.78481363694434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{[(1Z,5Z)-13-methyltetradeca-1,5-dien-3-yn-1-yl]oxy}propane-1,2-diol

> <JCHEM_LOGP>
4.095481295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562613983555693

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.625627503490044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968598186771108

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
90.2706

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(1Z,5Z)-13-methyltetradeca-1,5-dien-3-yn-1-yl]oxy}propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0308772

> <GENERIC_NAME>
(2s)-3-{[(1z,5z)-13-methyltetradeca-1,5-dien-3-yn-1-yl]oxy}propane-1,2-diol

$$$$