6442405
  -OEChem-10112120552D

 61 62  0     0  0  0  0  0  0999 V2000
   19.4007    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4007   -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
   12.3923    0.5000    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
   13.2583    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
   14.1244    0.5000    0.0000 C   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
    2.8660   -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
    8.9282    0.5000    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
   15.8564    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
   16.7224    0.0000    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
   17.5885    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -1.5000    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
    7.1962    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
   19.9843   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.4749    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
   14.5229    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.9749    0.0000 H   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
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1200    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
   15.8564    1.1200    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
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -2.1200    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
    6.3301   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4452   -0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4452   -0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  2  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  4 53  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  2  0  0  0  0
 12 42  1  0  0  0  0
 13 19  2  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6442405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADQTBmAcyDoLABACIAiFSEACCCAAgIAAIiIAOiMgdJiKEMRqkMCIk1hGOqYeAwJAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-isobutyl-trideca-2,4,12-trienamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,12<I>E</I>)-13-(1,3-benzodioxol-5-yl)-<I>N</I>-(2-methylpropyl)trideca-2,4,12-trienamide

> <PUBCHEM_IUPAC_NAME>
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-isobutyl-trideca-2,4,12-trienamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+

> <PUBCHEM_IUPAC_INCHIKEY>
FPMPOFBEYSSYDQ-AUVZEZIHSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
383.24604391

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

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

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

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.24604391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  20  8
18  22  8
20  21  8
21  23  8
22  24  8
23  24  8

$$$$
