57509141
  -OEChem-05052411232D

 29 24  0     0  0  0  0  0  0999 V2000
    4.3301    5.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3301    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4641    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  4   1  -1   2  -1   3  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57509141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
108

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAACIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-but-2-enedioate;trihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioate;trihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioate;trihydrate

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioate;trihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioate;trihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
difumarate;trihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C4H4O4.3H2O/c2*5-3(6)1-2-4(7)8;;;/h2*1-2H,(H,5,6)(H,7,8);3*1H2/p-4/b2*2-1+;;;

> <PUBCHEM_IUPAC_INCHIKEY>
SWEGYVABIIPISO-NFMYELBMSA-J

> <PUBCHEM_EXACT_MASS>
282.02231113

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O11-4

> <PUBCHEM_MOLECULAR_WEIGHT>
282.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].O.O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=C/C(=O)[O-])\C(=O)[O-].C(=C/C(=O)[O-])\C(=O)[O-].O.O.O

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.02231113

> <PUBCHEM_TOTAL_CHARGE>
-4

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$