57486584
  -OEChem-05102402272D

 22 19  0     0  0  0  0  0  0999 V2000
    0.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    8.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    5.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    8.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    7.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    8.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    7.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  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
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57486584

> <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>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
fumaric acid;methane

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;methane

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fumaric acid;methane

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

> <PUBCHEM_IUPAC_INCHIKEY>
MMLKIFDRFXBVNK-SEPHDYHBSA-N

> <PUBCHEM_EXACT_MASS>
148.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
148.16

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$