6433353
  -OEChem-05042406252D

 60 59  0     0  0  0  0  0  0999 V2000
    8.9282    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0463   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024   -2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798   -3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783   -4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6433353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAAAAAICAAAAEAABAIAIAACEAAEAAAAIYGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dioctyl (Z)-but-2-enedioate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-butenedioic acid dioctyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dioctyl (<I>Z</I>)-but-2-enedioate

> <PUBCHEM_IUPAC_NAME>
dioctyl (Z)-but-2-enedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dioctyl (Z)-but-2-enedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-but-2-enedioic acid dioctyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15-

> <PUBCHEM_IUPAC_INCHIKEY>
TVWTZAGVNBPXHU-NXVVXOECSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
340.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C20H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.26135963

> <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>
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

$$$$