Mrv1652309072222062D          

 23 22  0  0  1  0            999 V2000
    3.5211    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9526    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    0.3829    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
  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255568

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O4/c20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23-18-19(22)17-21/h6,8,14,16,19-22H,1-5,7,9,11,13,15,17-18H2/b8-6-,16-14-/t19-/m0/s1

> <INCHI_KEY>
PWEKCZHKMCHXSQ-MKWQSKJTSA-N

> <FORMULA>
C19H32O4

> <MOLECULAR_WEIGHT>
324.461

> <EXACT_MASS>
324.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.95746493403562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{[(1Z,5Z)-16-hydroxyhexadeca-1,5-dien-3-yn-1-yl]oxy}propane-1,2-diol

> <JCHEM_LOGP>
3.2609209119999996

> <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>
-1.9915405756854119

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
96.8527

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(1Z,5Z)-16-hydroxyhexadeca-1,5-dien-3-yn-1-yl]oxy}propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0255568

> <GENERIC_NAME>
(2s)-3-{[(1z,5z)-16-hydroxyhexadeca-1,5-dien-3-yn-1-yl]oxy}propane-1,2-diol

$$$$