123228
  -OEChem-06302402102D

 22 22  0     0  0  0  0  0  0999 V2000
    4.4142    1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -1.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -2.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    2.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    3.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241    3.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -3.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -3.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -2.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
226

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAICAAAABACIAIBQAAIACAAgIAAACAFAAEgAAAQAAAQCAAAEIAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-diethoxycyclobut-3-ene-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-diethoxycyclobut-3-ene-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-diethoxycyclobut-3-ene-1,2-dione

> <PUBCHEM_IUPAC_NAME>
3,4-diethoxycyclobut-3-ene-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-diethoxycyclobut-3-ene-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-diethoxycyclobut-3-ene-1,2-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFSFLZCLKYZYRD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
170.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
170.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C(=O)C1=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C(=O)C1=O)OCC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.05790880

> <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>
0

> <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>
5  6  8
5  7  8
6  8  8
7  8  8

$$$$
