1042025
 OpenBabel05082101102D

 52 53  0  0  0  0  0  0  0  0999 V2000
    4.5981    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    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    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    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
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    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
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    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
    8.5991   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  3  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1042025

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
470

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADATBmAYyBoLABACIAiFSEACCCAAgIAAIiIAOiMgNJiKEsRuEMCIk1hGKqYeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dimethoxyphenyl)-N-homoveratryl-acrylamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)

>  <PUBCHEM_IUPAC_INCHIKEY>
OZNUPWACHHUIKC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
371.173273

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
371.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC

>  <PUBCHEM_CACTVS_TPSA>
66

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.173273

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
10  12  8
11  14  8
12  13  8
13  14  8
16  19  8
16  21  8
17  18  1
19  20  8
20  22  8
21  23  8
22  23  8
8  10  8
8  11  8

$$$$
