70605154
  -OEChem-05072414042D

 65 66  0     0  0  0  0  0  0999 V2000
    5.4641   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    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    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    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
    9.7942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 30  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  1  0  0  0  0
  6 33  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  2  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 21  1  0  0  0  0
 17 25  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 26  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70605154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADASgmAIyDoAABACIAiDSCAICCAAgIAAIiABGCMgNJyKEMR6COCClwBUKqYeA4KwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl (Z)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]but-2-enedioate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-2-butenedioic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl (<I>Z</I>)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]but-2-enedioate

> <PUBCHEM_IUPAC_NAME>
dimethyl (Z)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]but-2-enedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl (Z)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]but-2-enedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]but-2-enedioic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32O7/c1-5-11-19-12-7-8-13-21(19)31-16-10-17-32-22-14-9-15-23(20(22)6-2)33-24(26(28)30-4)18-25(27)29-3/h7-9,12-15,18H,5-6,10-11,16-17H2,1-4H3/b24-18-

> <PUBCHEM_IUPAC_INCHIKEY>
SSTTWPUGXGMGQM-MOHJPFBDSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
456.21480336

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32O7

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC=CC=C1OCCCOC2=C(C(=CC=C2)OC(=CC(=O)OC)C(=O)OC)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC=CC=C1OCCCOC2=C(C(=CC=C2)O/C(=C\C(=O)OC)/C(=O)OC)CC

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.21480336

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
12  18  8
14  20  8
16  21  8
18  23  8
19  24  8
20  26  8
21  27  8
23  27  8
24  26  8
9  14  8
9  19  8

$$$$