70349380
  -OEChem-05092407422D

 38 38  0     0  0  0  0  0  0999 V2000
    7.1962    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  3  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70349380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACCAAgIAAIiAAAAMgIJCKAMRCCMAAkgAAIqYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O1-butyl O4-styryl (Z)-but-2-enedioate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-butenedioic acid O1-butyl ester O4-(2-phenylethenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>O</I>-butyl 4-<I>O</I>-(2-phenylethenyl) (<I>Z</I>)-but-2-enedioate

> <PUBCHEM_IUPAC_NAME>
1-O-butyl 4-O-(2-phenylethenyl) (Z)-but-2-enedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O1-butyl O4-(2-phenylethenyl) (Z)-but-2-enedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-but-2-enedioic acid O1-butyl ester O4-styryl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18O4/c1-2-3-12-19-15(17)9-10-16(18)20-13-11-14-7-5-4-6-8-14/h4-11,13H,2-3,12H2,1H3/b10-9-,13-11?

> <PUBCHEM_IUPAC_INCHIKEY>
UFKCWNJPBFZPHP-VAKZUCJYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
274.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
274.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C=CC(=O)OC=CC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)/C=C\C(=O)OC=CC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  14  8
12  15  8
14  17  8
15  17  8
16  19  1

$$$$