5317297
  -OEChem-04282423432D

 36 39  0     0  0  0  0  0  0999 V2000
    3.7702    2.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 29  1  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 31  1  0  0  0  0
 24 26  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMBqCeiGlwBUJuYfA4PwOoQABCAAYQABCAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(6,7-dihydroxy-2-oxo-chromen-5-yl)-6,7-dihydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(6,7-dihydroxy-2-oxo-1-benzopyran-5-yl)-6,7-dihydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[6,7-bis(oxidanyl)-2-oxidanylidene-chromen-5-yl]-6,7-bis(oxidanyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(6,7-dihydroxy-2-keto-chromen-5-yl)-6,7-dihydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H10O8/c19-9-5-11-7(1-3-13(21)25-11)15(17(9)23)16-8-2-4-14(22)26-12(8)6-10(20)18(16)24/h1-6,19-20,23-24H

> <PUBCHEM_IUPAC_INCHIKEY>
MFAPGDLENWJYSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
354.03756727

> <PUBCHEM_MOLECULAR_FORMULA>
C18H10O8

> <PUBCHEM_MOLECULAR_WEIGHT>
354.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.03756727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  15  8
1  25  8
10  12  8
10  14  8
11  15  8
11  21  8
12  16  8
12  22  8
13  17  8
14  18  8
15  19  8
16  20  8
17  19  8
18  20  8
2  16  8
2  26  8
21  23  8
22  24  8
23  25  8
24  26  8
9  11  8
9  13  8

$$$$
