5319518
  -OEChem-04282423572D

 32 34  0     1  0  0  0  0  0999 V2000
    6.2514   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -2.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    1.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    1.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    2.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9034    1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -0.2583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3853   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1334    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    0.2793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -0.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -1.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607   -0.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564    2.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    1.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    1.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6652    2.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8 21  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAEiBAAAAGgAACAAADQSAmAIyDoAABgCIAqDSCAICCAAkIAAAiAFGiMgJJzKCNB6CcQElwBUJuYfL7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c][2]benzopyran-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 7,8,9-tris(oxidanyl)-3,5-bis(oxidanylidene)-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,8,9-trihydroxy-3,5-diketo-1,2-dihydrocyclopent[c]isochromene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JNWDNAASYHRXMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
306.03756727

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10O8

> <PUBCHEM_MOLECULAR_WEIGHT>
306.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.03756727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  12  8
1  18  8
10  12  8
10  13  8
13  15  8
13  17  8
15  18  8
15  19  8
17  20  8
19  21  8
20  21  8
9  16  3

$$$$
