57998877
  -OEChem-05052412002D

 42 41  0     0  0  0  0  0  0999 V2000
    2.5369    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7033   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9303   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0833   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57998877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgBIEACQCAgAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadeca-9,11-diynoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
hexadeca-9,11-diynoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexadeca-9,11-diynoic acid

> <PUBCHEM_IUPAC_NAME>
hexadeca-9,11-diynoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadeca-9,11-diynoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexadeca-9,11-diynoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-4,9-15H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
GRAJAFXSWNQWOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
248.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
248.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC#CC#CCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC#CC#CCCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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

$$$$