6439947
  -OEChem-12232304582D

 50 52  0     0  0  0  0  0  0999 V2000
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706   -1.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6542   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 21  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6439947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAAAAAADATBmAcwDoMABACIAiFSEACCCAAgIAAIiAAOiMgdJiKEsRqkMCIkxhGOqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)nona-2,4,8-trien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-nona-2,4,8-trienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,8<I>E</I>)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one

> <PUBCHEM_IUPAC_NAME>
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-nona-2,4,8-trien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidino-nona-2,4,8-trien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2+,10-6+,11-7+

> <PUBCHEM_IUPAC_INCHIKEY>
KAYVDASZRFLFRZ-PQECNABGSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
339.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.18344366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  20  8
16  23  8
17  19  8
17  20  8
19  24  8
23  24  8

$$$$
