58695828
  -OEChem-05102418012D

 12 11  0     0  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.7500    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.0969    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.9769    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
M  ISO  3   8   2   9   2  10   2
M  END
> <PUBCHEM_COMPOUND_CID>
58695828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
73.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAQAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4,4,4-trideuteriobut-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4,4,4-trideuterio-2-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4,4,4-trideuteriobut-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-4,4,4-trideuteriobut-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4,4,4-trideuteriobut-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4,4,4-trideuteriobut-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
LDHQCZJRKDOVOX-SMQGVBCRSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
89.055609668

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
89.11

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])/C=C/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.055609668

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$