70636682
  -OEChem-04242404512D

 58 57  0     0  0  0  0  0  0999 V2000
    5.3001   13.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321   11.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   13.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   12.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   11.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   10.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   11.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   10.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   12.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   11.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    8.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   12.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   12.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   10.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    9.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    8.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   12.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   11.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    8.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   13.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   11.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.0000    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  0  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>
70636682

> <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 (Z)-but-2-enedioate;3,4-diallylphthalic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-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/b;6-5-

> <PUBCHEM_IUPAC_INCHIKEY>
RCOCBQMKSRPFQK-JXGYXAOLSA-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=C\C(=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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <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
9  10  8
9  11  8

$$$$