1122153
  -OEChem-05042401492D

 50 50  0     0  0  0  0  0  0999 V2000
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  3  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1122153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJyKEMRqEMCIlxhWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dipropyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dipropyl-3-(3,4,5-trimethoxyphenyl)-2-propenamide

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

> <PUBCHEM_IUPAC_NAME>
N,N-dipropyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dipropyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-dipropyl-3-(3,4,5-trimethoxyphenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27NO4/c1-6-10-19(11-7-2)17(20)9-8-14-12-15(21-3)18(23-5)16(13-14)22-4/h8-9,12-13H,6-7,10-11H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
VDOAWWSDXQSXGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
321.19400834

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.19400834

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  1
14  16  8
14  17  8
16  19  8
17  18  8
18  20  8
19  20  8

$$$$