15559607
  -OEChem-06282409282D

 24 23  0     0  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15559607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAACCAAAAgCIAgDQCAAAAAAgAAAACAEAAEgABBIAAAAAUAAEgAAIEQKIJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-1-methylbut-1-ene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-1-methyl-1-butene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-1-methylbut-1-ene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-1-methylbut-1-ene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-1-methylbut-1-ene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-1-methylbut-1-ene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O6/c1-4(7(11)12)5(8(13)14)2-3-6(9)10/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/b5-4-

> <PUBCHEM_IUPAC_INCHIKEY>
GDSOZVZXVXTJMI-PLNGDYQASA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
202.04773803

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
202.16

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C(\CCC(=O)O)/C(=O)O)/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.04773803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
