811
  -OEChem-02210611272D

 15 14  0     0  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACAAAwACAAAgAACAADSAAKIAAAACAAAIAAAAQAABABIAAABABAEAEAAEAAAQAAAQ4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylenebutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylenebutanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-methylidenebutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylidenebutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylenesuccinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/f/h6,8H

> <PUBCHEM_CACTVS_XLOGP>
-0.12

> <PUBCHEM_OPENEYE_MF>
C5H6O4

> <PUBCHEM_OPENEYE_MW>
130.099

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C(CC(=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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
150407

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000097654

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Propene-1,2-dicarboxylic acid
50976-31-3
5363-69-9
97-65-4
AI3-16901
Butanedioic acid, methylene-
EINECS 202-599-6
HSDB 5308
Itaconic acid
METHYLENESUCCINIC ACID
Methylenebutanedioic acid
NSC 3357
Propylenedicarboxylic acid
Succinic acid, methylene-
Succinic acid, methylene- (8CI)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
50976-31-3
5363-69-9
97-65-4

> <PUBCHEM_XREF_EXT_ID>
000097654

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000097654

> <PUBCHEM_CID_ASSOCIATIONS>
811  1

$$$$