70469712
  -OEChem-05112412502D

 81 79  0     0  0  0  0  0  0999 V2000
   14.0031   10.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7352    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711   10.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8691    9.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    7.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371    8.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    8.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0031    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0031    7.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371    9.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    5.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8691    8.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    5.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7041   15.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8380   15.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5701   15.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8380   14.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5701   14.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7041   13.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7041   16.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5701   17.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0031    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8036    9.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065    9.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    7.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7945    6.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    8.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    8.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    9.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    8.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    8.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0031   11.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    8.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    9.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    9.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2721    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011   15.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070   15.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011   13.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070   13.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7041   13.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   16.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070   16.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5701   17.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6931    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3131    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6740    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 60  1  0  0  0  0
  2 20  1  0  0  0  0
  2 64  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
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  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 40  1  0  0  0  0
  7 81  1  0  0  0  0
  8 40  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 19  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 23  2  0  0  0  0
 18 48  1  0  0  0  0
 19 24  2  0  0  0  0
 19 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 36  1  0  0  0  0
 31 33  1  0  0  0  0
 31 68  1  0  0  0  0
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 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 37  2  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70469712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADACgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRCCcQAkwAEIuYfLyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl prop-2-enoate;3,4-diallylphthalic acid;2-methylprop-2-enoic acid;styrene

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-bis(prop-2-enyl)phthalic acid;2-methyl-2-propenoic acid;2-propenoic acid butyl ester;styrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-bis(prop-2-enyl)phthalic acid;butyl prop-2-enoate;2-methylprop-2-enoic acid;styrene

> <PUBCHEM_IUPAC_NAME>
3,4-bis(prop-2-enyl)phthalic acid;butyl prop-2-enoate;2-methylprop-2-enoic acid;styrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-bis(prop-2-enyl)phthalic acid;butyl prop-2-enoate;ethenylbenzene;2-methylprop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylic acid butyl ester;3,4-diallylphthalic acid;methacrylic acid;styrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O4.C8H8.C7H12O2.C4H6O2/c1-3-5-9-7-8-11(13(15)16)12(14(17)18)10(9)6-4-2;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18);2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
MFESYDLXISRHSN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
564.27231823

> <PUBCHEM_MOLECULAR_FORMULA>
C33H40O8

> <PUBCHEM_MOLECULAR_WEIGHT>
564.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C=C.CC(=C)C(=O)O.C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC=C.C=CC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)C=C.CC(=C)C(=O)O.C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC=C.C=CC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.27231823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  14  8
14  16  8
15  16  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
9  10  8
9  11  8

$$$$