70442662
  -OEChem-04262409312D

 42 42  0     0  0  0  0  0  0999 V2000
    6.3301    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70442662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADESgmAIyDoAABACIAqDSCAICCAAkIAAIiAFGCMgMJjaENR6COSCk4BEIqYeIzODOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[4-(2,3-dioxopent-4-enoxy)phenyl]-1,1-dimethyl-2-oxo-ethyl] prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-propenoic acid [1-[4-(2,3-dioxopent-4-enoxy)phenyl]-2-methyl-1-oxopropan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-[4-(2,3-dioxopent-4-enoxy)phenyl]-2-methyl-1-oxopropan-2-yl] prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[1-[4-(2,3-dioxopent-4-enoxy)phenyl]-2-methyl-1-oxopropan-2-yl] prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[4-[2,3-bis(oxidanylidene)pent-4-enoxy]phenyl]-2-methyl-1-oxidanylidene-propan-2-yl] prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylic acid [2-[4-(2,3-diketopent-4-enoxy)phenyl]-2-keto-1,1-dimethyl-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18O6/c1-5-14(19)15(20)11-23-13-9-7-12(8-10-13)17(22)18(3,4)24-16(21)6-2/h5-10H,1-2,11H2,3-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
DUXBHGCRIHWDQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
330.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
330.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)C1=CC=C(C=C1)OCC(=O)C(=O)C=C)OC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)C1=CC=C(C=C1)OCC(=O)C(=O)C=C)OC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.11033829

> <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>
0

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8

$$$$