60027735
  -OEChem-05122401462D

 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
    4.2690    0.4400    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
    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   2  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   2  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  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  ISO  3   7   3   8   3  12   3
M  END
> <PUBCHEM_COMPOUND_CID>
60027735

> <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>
tritio (E)-2,3-ditritiobut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2,3-ditritio-2-butenoic acid tritio ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
tritio (<I>E</I>)-2,3-ditritiobut-2-enoate

> <PUBCHEM_IUPAC_NAME>
tritio (E)-2,3-ditritiobut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tritio (E)-2,3-ditritiobut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2,3-ditritiobut-2-enoic acid tritio ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+/i2T,3T/hT

> <PUBCHEM_IUPAC_INCHIKEY>
LDHQCZJRKDOVOX-ABBHILKRSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
92.061452178

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
92.11

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[3H]/C(=C(/[3H])\C(=O)O[3H])/C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
92.061452178

> <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

$$$$