5312508
  -OEChem-05231315132D

 48 47  0     0  0  0  0  0  0999 V2000
    5.1350    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 45  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 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 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  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
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  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 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic 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/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-

> <PUBCHEM_IUPAC_INCHIKEY>
JIWBIWFOSCKQMA-LTKCOYKYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
276.20893

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
276.41372

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.20893

> <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>
4

> <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

$$$$