60592277
  -OEChem-05142409082D

 39 40  0     0  0  0  0  0  0999 V2000
   10.7404    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -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
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    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
    2.8660   -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
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    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   -1.5000    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
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -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
    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
    4.8101   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8923    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
    3.4220   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.0369    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
    7.1962    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -0.0853    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
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60592277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAAAAAADATBmAcyDoMABACIAiFSEACCCAAgIAAIiAAOiMgdJiKEMRqkMCIkxhGOqYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylallyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylprop-2-enyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1,3-benzodioxol-5-yl)-<I>N</I>-ethyl-<I>N</I>-(2-methylprop-2-enyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylprop-2-enyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylprop-2-enyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylallyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19NO3/c1-4-17(10-12(2)3)16(18)8-6-13-5-7-14-15(9-13)20-11-19-14/h5-9H,2,4,10-11H2,1,3H3/b8-6+

> <PUBCHEM_IUPAC_INCHIKEY>
CAEMFDXPGJFHBB-SOFGYWHQSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
273.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
273.33

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

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

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  11  8
10  12  8
11  17  8
16  17  8
9  12  8
9  16  8

$$$$