70289501
  -OEChem-05052420512D

 46 46  0     0  0  0  0  0  0999 V2000
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70289501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCMgMJyKEMRqCMCAlwBUIqYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-propenoic acid 3-[(E)-3-(2,4-dimethoxyphenyl)-1-oxoprop-2-enoxy]propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylacrylic acid 3-[(E)-3-(2,4-dimethoxyphenyl)acryloyl]oxypropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O6/c1-13(2)18(20)24-11-5-10-23-17(19)9-7-14-6-8-15(21-3)12-16(14)22-4/h6-9,12H,1,5,10-11H2,2-4H3/b9-7+

> <PUBCHEM_IUPAC_INCHIKEY>
AMGIXBCEVMPUJR-VQHVLOKHSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
334.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C(=O)OCCCOC(=O)/C=C/C1=C(C=C(C=C1)OC)OC

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  11  8
10  12  8
11  13  8
12  16  8
13  14  8
14  16  8

$$$$