70621788
  -OEChem-05092417162D

 58 58  0     1  0  0  0  0  0999 V2000
    6.3301   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70621788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACwmAMyCIAABACIAiDSCAACAAAkAAAIiAEACMgYJjKANRiiMQAkwAEMqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis[1-(2-methylallyloxy)propyl] benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid bis[1-(2-methylprop-2-enoxy)propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis[1-(2-methylprop-2-enoxy)propyl] benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
bis[1-(2-methylprop-2-enoxy)propyl] benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis[1-(2-methylprop-2-enoxy)propyl] benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid bis[1-(2-methylallyloxy)propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O6/c1-7-19(25-13-15(3)4)27-21(23)17-11-9-10-12-18(17)22(24)28-20(8-2)26-14-16(5)6/h9-12,19-20H,3,5,7-8,13-14H2,1-2,4,6H3

> <PUBCHEM_IUPAC_INCHIKEY>
BQRASYBNWRPSIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.6

> <PUBCHEM_EXACT_MASS>
390.20423867

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(OCC(=C)C)OC(=O)C1=CC=CC=C1C(=O)OC(CC)OCC(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(OCC(=C)C)OC(=O)C1=CC=CC=C1C(=O)OC(CC)OCC(=C)C

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.20423867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  19  8
12  20  8
19  21  8
20  22  8
21  22  8
7  9  3
8  10  3

$$$$