70636686
  -OEChem-05082413302D

 58 57  0     0  0  0  0  0  0999 V2000
    6.5991   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    9.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    9.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 45  1  0  0  0  0
  2 20  1  0  0  0  0
  2 46  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 27  2  0  0  0  0
  8 28  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 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  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 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 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
 23 29  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 30  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  3  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70636686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIwCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRCCcQAkwAEIuYfLyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diallyl but-2-enedioate;3,4-diallylphthalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-bis(prop-2-enyl)phthalic acid;2-butenedioic acid bis(prop-2-enyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis(prop-2-enyl) but-2-enedioate;3,4-bis(prop-2-enyl)phthalic acid

> <PUBCHEM_IUPAC_NAME>
bis(prop-2-enyl) but-2-enedioate;3,4-bis(prop-2-enyl)phthalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(prop-2-enyl) but-2-enedioate;3,4-bis(prop-2-enyl)phthalic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
but-2-enedioic acid diallyl ester;3,4-diallylphthalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O4.C10H12O4/c1-3-5-9-7-8-11(13(15)16)12(14(17)18)10(9)6-4-2;1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18);3-6H,1-2,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
RCOCBQMKSRPFQK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
442.16276778

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26O8

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC=C.C=CCOC(=O)C=CC(=O)OCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC=C.C=CCOC(=O)C=CC(=O)OCC=C

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.16276778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <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
25  26  1
9  10  8
9  11  8

$$$$