68070505
  -OEChem-04162411502D

 42 43  0     0  0  0  0  0  0999 V2000
    4.2690    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68070505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAACAAADATBmAYyBoMABgCIAiFSEACCCAAgIAAIiAAOiMgNJyKGsRqEcCIlxhWKuYfQ4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(2-hydroxy-4,5-dimethoxy-phenyl)-1-(1-piperidyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-1-(1-piperidinyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(2-hydroxy-4,5-dimethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4,5-dimethoxy-2-oxidanyl-phenyl)-1-piperidin-1-yl-prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-hydroxy-4,5-dimethoxy-phenyl)-1-piperidino-prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NO4/c1-20-14-10-12(13(18)11-15(14)21-2)6-7-16(19)17-8-4-3-5-9-17/h6-7,10-11,18H,3-5,8-9H2,1-2H3/b7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
BWPGEEVSDRCDGF-VOTSOKGWSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
291.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
291.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C(=C1)C=CC(=O)N2CCCCC2)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C(=C1)/C=C/C(=O)N2CCCCC2)O)OC

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.14705815

> <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>
1

> <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>
14  15  8
14  16  8
15  19  8
16  17  8
17  18  8
18  19  8

$$$$