69227483
  -OEChem-04252407242D

 42 44  0     0  0  0  0  0  0999 V2000
   12.4725    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170   -1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170   -0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  3  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69227483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHgAAAAAADATBmAcyDoMABACIAiFSEACCCAAgIAAIiAAOiMgdJiKEsRukMCIkxhGOqYeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenyl-prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenyl-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1,3-benzodioxol-5-yl)ethyl]-<I>N</I>-methyl-3-phenylprop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenyl-prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-homopiperonyl-N-methyl-3-phenyl-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NO3/c1-20(19(21)10-8-15-5-3-2-4-6-15)12-11-16-7-9-17-18(13-16)23-14-22-17/h2-10,13H,11-12,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PCXRUVHNIPHZBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
309.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
309.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCC1=CC2=C(C=C1)OCO2)C(=O)C=CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCC1=CC2=C(C=C1)OCO2)C(=O)C=CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
16  17  1
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
7  10  8
7  8  8
8  9  8
9  11  8

$$$$