643757
 OpenBabel05082101102D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7150    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>
643757

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-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-IWQZZHSRSA-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

$$$$
