67752988
  -OEChem-05092414022D

 63 63  0     0  0  0  0  0  0999 V2000
    4.3671    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    6.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    6.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    4.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    4.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417    5.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432    6.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    3.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    3.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    3.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    6.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    5.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    4.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    4.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    5.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    4.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   11.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   12.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   12.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    9.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  3  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  2  0  0  0  0
 23 55  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67752988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAAAAAADSzBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNZiKEsRqUMCIkxhGKqYeQwBAOIAABAAAAQABQAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-2-propenamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,4-dimethoxyphenyl)-<I>N</I>-[2-(dimethylamino)ethyl]-<I>N</I>-(4-methylcyclohexyl)prop-2-enamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)acrylamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34N2O3.ClH/c1-17-6-10-19(11-7-17)24(15-14-23(2)3)22(25)13-9-18-8-12-20(26-4)21(16-18)27-5;/h8-9,12-13,16-17,19H,6-7,10-11,14-15H2,1-5H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
PKIVYYIIOMCQJO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
410.2336207

> <PUBCHEM_MOLECULAR_FORMULA>
C22H35ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
411.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC1)N(CCN(C)C)C(=O)C=CC2=CC(=C(C=C2)OC)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(CC1)N(CCN(C)C)C(=O)C=CC2=CC(=C(C=C2)OC)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.2336207

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  20  1
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$