25255091
  -OEChem-12232305002D

 51 52  0     0  0  0  0  0  0999 V2000
   15.9366    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9366   -1.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5202   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9811   -0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9811   -0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  2  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25255091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADQTBmAcyDoLABACIAiFSEACCCAAgIAAIiIAOiMgdJiKEMRqkMCIk1hGOqYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-isobutyl-nona-2,8-dienamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,8<I>E</I>)-9-(1,3-benzodioxol-5-yl)-<I>N</I>-(2-methylpropyl)nona-2,8-dienamide

> <PUBCHEM_IUPAC_NAME>
(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-isobutyl-nona-2,8-dienamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+

> <PUBCHEM_IUPAC_INCHIKEY>
PAXQNYHJDFKFEU-FIFLTTCUSA-N

> <PUBCHEM_XLOGP3>
5.4

> <PUBCHEM_EXACT_MASS>
329.19909372

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
329.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CNC(=O)/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.19909372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
15  20  8
15  22  8
19  20  8
19  21  8
21  23  8
22  23  8

$$$$
