445638
  -OEChem-05302104232D

 48 47  0     0  0  0  0  0  0999 V2000
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4853    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 18  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 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  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
M  END
> <PUBCHEM_COMPOUND_CID>
445638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
209

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-hexadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-hexadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-hexadec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-hexadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-hexadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitoleic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-

> <PUBCHEM_IUPAC_INCHIKEY>
SECPZKHBENQXJG-FPLPWBNLSA-N

> <PUBCHEM_XLOGP3>
6.4

> <PUBCHEM_EXACT_MASS>
254.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C16H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.224580195

> <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>
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

$$$$
