51287151
  -OEChem-04232420322D

 54 55  0     0  0  0  0  0  0999 V2000
    5.1906   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906   -1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    1.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    0.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    3.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    3.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    3.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    2.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006    3.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    2.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806   -1.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276    2.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806    3.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1537    2.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1537   -2.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806   -3.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1537   -1.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006   -1.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2276   -0.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  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 10  1  0  0  0  0
  8 29  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 12  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51287151

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABgAAAAABAAAAHgAAAAAADCzBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJyKEsRqEMCIlxhWKqYeQ4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-cycloheptyl-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-cycloheptyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-cycloheptyl-<I>N</I>-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-cycloheptyl-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-cycloheptyl-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-cycloheptyl-N-methyl-3-(3,4,5-trimethoxyphenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29NO4/c1-21(16-9-7-5-6-8-10-16)19(22)12-11-15-13-17(23-2)20(25-4)18(14-15)24-3/h11-14,16H,5-10H2,1-4H3/b12-11+

> <PUBCHEM_IUPAC_INCHIKEY>
SVTUOHPFVZJYRX-VAWYXSNFSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
347.20965841

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCCCCC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CCCCCC1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.20965841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
18  21  8
19  20  8
20  22  8
21  22  8

$$$$