6441679
  -OEChem-09122102182D

 49 48  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   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    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   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    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   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.2500    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
   14.6613   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2813    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0413    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICCAAABgCIACDSCAAACAAgIAAICAEAAAgIABIAAQAAQAAEgAAIgAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]non-8-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]-8-nonenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-9-[(1<I>E</I>,3<I>Z</I>,6<I>Z</I>)-nona-1,3,6-trienoxy]non-8-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]non-8-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]non-8-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]non-8-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+

> <PUBCHEM_IUPAC_INCHIKEY>
OYKAXBUWOIRLGF-VMBRNALUSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
292.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CC=COC=CCCCCCCC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.20384475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

$$$$
