444212
 OpenBabel05082101102D

 18 17  0  0  0  0  0  0  0  0999 V2000
    6.0010   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444212

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
251

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAAACAAAAgCIAiDSCAAAAAAgAAAACAEAAEgABBAAAQAAUAAEQAAIEYJDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-prop-1-ene-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-propene-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-prop-1-ene-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(E)-prop-1-ene-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-prop-1-ene-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-prop-1-ene-1,2,3-tricarboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

>  <PUBCHEM_IUPAC_INCHIKEY>
GTZCVFVGUGFEME-HNQUOIGGSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
174.016438

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.11

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

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

>  <PUBCHEM_CACTVS_TPSA>
112

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.016438

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
