86764070
  -OEChem-04292400262D

 34 37  0     0  0  0  0  0  0999 V2000
   10.7745   -1.7926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0911   -1.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4619   -0.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    2.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    2.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    0.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0872   -2.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244   -1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8247   -2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313    0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442    1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1534    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829   -0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859   -1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    2.3307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -0.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629    0.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753   -2.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    2.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942   -2.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  1  0  0  0  0
  6 18  2  0  0  0  0
  7 25  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  0  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86764070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPABAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAEiR9AAAGgAACAAADASAmAAwDsAABsCIAqDSCDACCAAkIAAAiAEGiMgNJzaONRqCe2Gl4BUJuYfL7PzOoQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,8,9-trihydroxy-6-oxo-benzofuro[3,2-c]chromen-3-yl) hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid (1,8,9-trihydroxy-6-oxo-3-benzofuro[3,2-c][1]benzopyranyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1,8,9-trihydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
(1,8,9-trihydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1,8,9-tris(oxidanyl)-6-oxidanylidene-[1]benzofuro[3,2-c]chromen-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid (1,8,9-trihydroxy-6-keto-benzofuro[3,2-c]chromen-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H8O10S/c16-7-3-6-10(4-8(7)17)23-14-12(6)15(19)24-11-2-5(25-26(20,21)22)1-9(18)13(11)14/h1-4,16-18H,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
PHQCOGFAQDXAHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
379.98381762

> <PUBCHEM_MOLECULAR_FORMULA>
C15H8O10S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.98381762

> <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  13  8
12  15  8
13  14  8
13  18  8
14  16  8
14  20  8
15  17  8
15  19  8
16  21  8
17  22  8
19  24  8
2  12  8
2  16  8
20  25  8
21  26  8
22  23  8
23  24  8
25  26  8
3  17  8
3  18  8

$$$$
