14016780
  -OEChem-04292400322D

 35 37  0     0  0  0  0  0  0999 V2000
    3.4037    0.2021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018   -0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018    2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998   -2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319   -1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6678    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6678    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047    1.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9969   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028    0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688   -1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 23  1  0  0  0  0
  6 33  1  0  0  0  0
  7 25  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  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  2  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14016780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABoCIAqBSADACCAAkIAAIiAEGiMgNJzaGNRqCeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O9S/c16-9-2-1-7(3-10(9)17)13-6-12(19)15-11(18)4-8(5-14(15)23-13)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NTLSJCCPWSJISD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
366.00455307

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
366.3

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

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

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.00455307

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

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

$$$$
