5281024
  -OEChem-05102403312D

 50 49  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
   14.6613    2.0000    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
   14.6613    3.0000    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
   13.7953    0.5000    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
   15.5273    3.5000    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   -0.0000    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
    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
   14.8733    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058    0.6077    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
   15.8373    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2173    4.0369    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
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 50  1  0  0  0  0
  2 14  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 14  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgDIECDSCAgAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-octadec-9-en-12-ynoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-octadec-9-en-12-ynoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-octadec-9-en-12-ynoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-octadec-9-en-12-ynoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-octadec-9-en-12-ynoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-en-12-ynoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
SAOSKFBYQJLQOS-KTKRTIGZSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
278.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC#CCC=CCCCCCCCC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.224580195

> <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>
1

> <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

$$$$