5280362
  -OEChem-05092410342D

 36 38  0     0  0  0  0  0  0999 V2000
    7.8003    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8003    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.6008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7 24  1  0  0  0  0
  7 34  1  0  0  0  0
  8 26  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  0  0  0  0
 23 30  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABoCIAqBSADICCAAkIAAIiAFGiMgNJzaGNRqCeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-1-benzopyran-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DNAYVNOVGHZZLH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
381.99946769

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O10S

> <PUBCHEM_MOLECULAR_WEIGHT>
382.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
179

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.99946769

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

$$$$