5271566
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.1962   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9769    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
    1.6900    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5271566

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
164

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAAAAAICAAAAEAABAAAIAACEAAAAAAAIYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-

>  <PUBCHEM_IUPAC_INCHIKEY>
IEPRKVQEAMIZSS-WAYWQWQTSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
172.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=CC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C=C\C(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
