57519301
  -OEChem-04192421452D

 38 33  0     0  0  0  0  0  0999 V2000
    7.0749    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6118    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    6.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    5.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    5.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    6.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    9.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    8.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    8.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    9.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488    5.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0749    4.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    5.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9218    4.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57519301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethane;maleic acid;methane

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-butenedioic acid;ethane;methane

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-but-2-enedioic acid;ethane;methane

> <PUBCHEM_IUPAC_NAME>
(Z)-but-2-enedioic acid;ethane;methane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-but-2-enedioic acid;ethane;methane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethane;maleic acid;methane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4O4.2C2H6.2CH4/c5-3(6)1-2-4(7)8;2*1-2;;/h1-2H,(H,5,6)(H,7,8);2*1-2H3;2*1H4/b2-1-;;;;

> <PUBCHEM_IUPAC_INCHIKEY>
XVOGBVKSQIGQIL-SQDRRJMKSA-N

> <PUBCHEM_EXACT_MASS>
208.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C10H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
208.29

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C.C.CC.CC.C(=C\C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.16745924

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$