69228841
  -OEChem-04252408262D

 45 48  0     0  0  0  0  0  0999 V2000
   14.0023    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0023   -1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5859   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8566    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0595    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9905   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7871   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0468   -1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0468   -0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 33  1  0  0  0  0
 15 21  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  3  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69228841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASJAAAAwYAAAAAAAAEgBQAAAHgAAAAAADATBmAcyDoMABACIAiFSEACCCAAgIAAIiAAOiMgdJiKEsRukMCIkxhGOqYeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzodioxol-5-yl)-N-homopiperonyl-N-methyl-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19NO5/c1-21(9-8-15-3-6-17-19(11-15)26-13-24-17)20(22)7-4-14-2-5-16-18(10-14)25-12-23-16/h2-7,10-11H,8-9,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
COXRPBBNPBCNDM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
353.12632271

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCC1=CC2=C(C=C1)OCO2)C(=O)C=CC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCC1=CC2=C(C=C1)OCO2)C(=O)C=CC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
57.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.12632271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
11  13  8
12  14  8
13  14  8
18  22  8
18  24  8
19  20  8
19  22  8
20  25  8
21  23  1
24  25  8
9  10  8
9  12  8

$$$$