638024
 OpenBabel05082101102D

 40 42  0  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
   11.6065    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -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
   10.6603    0.0000    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
   10.6603   -1.0000    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
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901   -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
    9.7942    1.1200    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
    8.3913   -1.3100    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
    9.7942   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6510   -0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6510   -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 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  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 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638024

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
412

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAAAAAADATBmAcwDoMABACIAiFSEACCCAAgIAAIiAAOiMgdJiKEsRqkMCIkxhGOqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+

>  <PUBCHEM_IUPAC_INCHIKEY>
MXXWOMGUGJBKIW-YPCIICBESA-N

>  <PUBCHEM_XLOGP3>
3.5

>  <PUBCHEM_EXACT_MASS>
285.136493

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
285.34

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

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

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.136493

>  <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>
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>
13  15  8
13  16  8
14  16  8
14  19  8
15  20  8
19  20  8

$$$$
