68440957
  -OEChem-04182422352D

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    5.5270    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0094    4.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0094    3.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1177    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8671    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1177    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.1972    5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0632    3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    4.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7365    4.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    6.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    7.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    7.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    6.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    6.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.6547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7830    3.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    3.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    3.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7942    3.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5270    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
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 19 20  2  0  0  0  0
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 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
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M  END
> <PUBCHEM_COMPOUND_CID>
68440957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAAAAAADCzBmAcyDoMABACIAiFSEACCCAAgIAAIiAAOiMgdZiKEsRq0MCIkxhGOqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzodioxol-5-yl)-<I>N</I>-methyl-<I>N</I>-(1-propan-2-ylpiperidin-3-yl)prop-2-enamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-propan-2-ylpiperidin-3-yl)prop-2-enamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-propan-2-ylpiperidin-3-yl)prop-2-enamide;hydrochloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26N2O3.ClH/c1-14(2)21-10-4-5-16(12-21)20(3)19(22)9-7-15-6-8-17-18(11-15)24-13-23-17;/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
PCUIQRJJULGRHJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
366.1710204

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
366.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CCCC(C1)N(C)C(=O)C=CC2=CC3=C(C=C2)OCO3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CCCC(C1)N(C)C(=O)C=CC2=CC3=C(C=C2)OCO3.Cl

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.1710204

> <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>
2

> <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
7  6  3

$$$$