5280385
  -OEChem-05142408432D

 46 46  0     0  0  0  0  0  0999 V2000
    6.3301    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  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 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5280385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADAThmAYyDoMABgCIAiDSCAACCAAgIAAIiAAOiMgPJyKGMRqDcCMlwBUbuYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxyethyl-trimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoprop-2-enoxy]ethyl-trimethylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium

> <PUBCHEM_IUPAC_NAME>
2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxyethyl-trimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acryloyl]oxyethyl-trimethyl-ammonium

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

> <PUBCHEM_IUPAC_INCHIKEY>
HUJXHFRXWWGYQH-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
310.16544787

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24NO5+

> <PUBCHEM_MOLECULAR_WEIGHT>
310.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.16544787

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  16  8
14  17  8
16  19  8
17  18  8
18  20  8
19  20  8

$$$$