68439984
  -OEChem-05062401242D

 53 55  0     1  0  0  0  0  0999 V2000
    6.0498    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    6.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0551    4.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0551    3.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    5.1179    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9127    4.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    5.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    5.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    5.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    4.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    4.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467    5.1179    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3147    6.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467    6.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    6.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    5.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    4.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    5.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768    4.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    5.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768    3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1089    4.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1089    3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6387    4.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    4.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    6.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    6.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    4.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    4.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    4.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    4.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    5.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026    6.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    6.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    6.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    6.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    7.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    3.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    2.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327    3.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    3.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    5.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    5.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399    3.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    2.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0996    3.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0996    4.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 53  1  0  0  0  0
  2 17  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  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
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 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
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 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68439984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAGAAAASAAAAA8QAAAAAAAAEgBAAAAHgAAAAAADSzBmAcyDoMABACIAiFSEACCCAAgIAAIiAAOiMgdZiKEsRq0MCIkxhGOqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O3.ClH/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;1H

> <PUBCHEM_IUPAC_INCHIKEY>
RHOZIJGKSJIIDB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
378.1710204

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
378.9

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

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

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.1710204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  1
20  21  8
20  22  8
21  23  8
22  25  8
23  24  8
24  25  8
12  6  3

$$$$