20831806
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.8671    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20831806

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
278

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgABBAAIQACUAAEQAAIMYJDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-2-(2-ethoxy-2-oxo-ethylidene)butanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-2-(2-ethoxy-2-oxidanylidene-ethylidene)butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-2-(2-ethoxy-2-keto-ethylidene)succinic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/b5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
ANIDMCPGEUWERH-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.3

>  <PUBCHEM_EXACT_MASS>
202.047738

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
202.16

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

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

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.047738

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
