546874
  -OEChem-04242410522D

 12 12  0     0  0  0  0  0  0999 V2000
    2.4608    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -1.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    1.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
546874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
246

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACgAACAAACAQAgAAAAAAAAgCIAIBQAAIAAAAgIAAACAFAAEgAABYIAAAAQAAEoAAIAQKCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dihydroxycyclopent-4-ene-1,2,3-trione

> <PUBCHEM_IUPAC_CAS_NAME>
4,5-dihydroxycyclopent-4-ene-1,2,3-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-dihydroxycyclopent-4-ene-1,2,3-trione

> <PUBCHEM_IUPAC_NAME>
4,5-dihydroxycyclopent-4-ene-1,2,3-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-bis(oxidanyl)cyclopent-4-ene-1,2,3-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-dihydroxycyclopent-4-ene-1,2,3-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H

> <PUBCHEM_IUPAC_INCHIKEY>
RBSLJAJQOVYTRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
141.99022316

> <PUBCHEM_MOLECULAR_FORMULA>
C5H2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
142.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(=C(C(=O)C(=O)C1=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1(=C(C(=O)C(=O)C1=O)O)O

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.99022316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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

> <PUBCHEM_BONDANNOTATIONS>
6  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$