16211938
  -OEChem-04262408402D

 12 11  0     0  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  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  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  ISO  2   5  14   6  14
M  END
> <PUBCHEM_COMPOUND_CID>
16211938

> <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>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-(2,3-14C2)but-2-enedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-butenedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-(2,3-<SUP>14</SUP>C<SUB>2</SUB>)but-2-enedioic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-(2,3-14C2)but-2-enedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-(2,3-14C2)but-2-enedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-(2,3-14C2)but-2-enedioic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/i1+2,2+2

> <PUBCHEM_IUPAC_INCHIKEY>
VZCYOOQTPOCHFL-YWNKZVFDSA-N

> <PUBCHEM_XLOGP3>
-0.3

> <PUBCHEM_EXACT_MASS>
120.01744258

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
120.06

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[14CH](=[14CH]\C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.01744258

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$