70387879
  -OEChem-05082410032D

 45 45  0     0  0  0  0  0  0999 V2000
    2.5369   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -4.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 36  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  3  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70387879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAThmAYyBoLABgCIAiFSEACCCAAgIAAIiIAOiMgNNyKEsRqEcCIl1hWKqYeg4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23NO5/c1-20-13-10-12(11-14(21-2)16(13)22-3)6-7-15(19)17-8-4-5-9-18/h6-7,10-11,18H,4-5,8-9H2,1-3H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
QLBANDNKEAKWAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
309.15762283

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
309.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCCO

> <PUBCHEM_CACTVS_TPSA>
77

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.15762283

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  16  8
11  17  8
13  14  8
13  15  8
14  16  8
15  17  8
18  19  1

$$$$