643798
  -OEChem-02210610422D

 15 14  0     0  0  0  0  0  0999 V2000
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
643798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACAAAwACAIAgAACAADSIAKIAAAACAAAAAAAAQgABABAAAABAAAAAFAAEQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-methylbut-2-enedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-methylbut-2-enedioic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-2-methylbut-2-enedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-methylbut-2-enedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-methylbut-2-enedioic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H

> <PUBCHEM_CACTVS_XLOGP>
-0.12

> <PUBCHEM_OPENEYE_MF>
C5H6O4

> <PUBCHEM_OPENEYE_MW>
130.099

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_SUBSTANCE_ID>
5291

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02226

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 4.2.1.35

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Methylmaleate
498-23-7
C02226
Citraconate
Citraconic acid
Methylmaleic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
498-23-7

> <PUBCHEM_XREF_EXT_ID>
C02226

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02226

> <PUBCHEM_CID_ASSOCIATIONS>
643798  1

$$$$