68439164
  -OEChem-05042416172D

 51 54  0     1  0  0  0  0  0999 V2000
    8.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725   -1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1160    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
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    1.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170   -1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170   -0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  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 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68439164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGAAAASAAAAA8QAAAAAAAAEgBAAAAHgAAAAAADSzBmAcyDoMABACIAiFSEACCCAAgIAAIiAAOiMgdZiKEsRq0MCIkxhGOqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)-3-piperidyl]-N-methyl-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O3/c1-21(17-3-2-10-22(13-17)12-16-4-5-16)20(23)9-7-15-6-8-18-19(11-15)25-14-24-18/h6-9,11,16-17H,2-5,10,12-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WLOZQGVSQVKHHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
342.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCCN(C1)CC2CC2)C(=O)C=CC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CCCN(C1)CC2CC2)C(=O)C=CC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  18  1
19  20  8
19  21  8
20  22  8
21  24  8
22  23  8
23  24  8
11  5  3

$$$$