14427323
  -OEChem-05302104292D

 48 47  0     0  0  0  0  0  0999 V2000
    2.5369   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 43  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  3  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14427323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgDIECDSCAgAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,14Z)-octadeca-9,14-dien-12-ynoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,14Z)-octadeca-9,14-dien-12-ynoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>,14<I>Z</I>)-octadeca-9,14-dien-12-ynoic acid

> <PUBCHEM_IUPAC_NAME>
(9Z,14Z)-octadeca-9,14-dien-12-ynoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,14Z)-octadeca-9,14-dien-12-ynoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,14Z)-octadeca-9,14-dien-12-ynoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,9-10H,2-3,8,11-17H2,1H3,(H,19,20)/b5-4-,10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
HJYQCZVMQAYTMN-ACHWKMRWSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
276.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
276.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CC#CCC=CCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C\C#CC/C=C\CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
