7058141
  -OEChem-05102422402D

 39 42  0     0  0  0  0  0  0999 V2000
    4.5301    2.0414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -2.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -2.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -1.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    3.0414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5301    2.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5301    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401    0.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319    0.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    3.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401    3.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118   -3.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -3.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -1.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5 23  1  0  0  0  0
  5 39  1  0  0  0  0
  6 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 24  2  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 25  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 20 27  1  0  0  0  0
 20 31  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 24 28  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 27 28  2  0  0  0  0
 27 35  1  0  0  0  0
 28 36  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7058141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PABAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAGgQACAAADASA2AAwB4AABgKIAqBSAHJCCEAgIAAIiBhGiMgNJyKGMRqCeCOlwBULuYeA4PwOIAABCAAMQABAAAIQABiAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4,5-trihydroxy-6-oxo-9-xanthenyl)benzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4,5-tris(oxidanyl)-6-oxidanylidene-xanthen-9-yl]benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4,5-trihydroxy-6-keto-xanthen-9-yl)besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12O8S/c20-12-7-5-10-15(9-3-1-2-4-14(9)28(24,25)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22/h1-8,20,22-23H,(H,24,25,26)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
JTZKNOUMMWIARI-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
399.01746348

> <PUBCHEM_MOLECULAR_FORMULA>
C19H11O8S-

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O)S(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O)S(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.01746348

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  11  8
10  12  8
11  14  8
11  17  8
12  18  8
13  16  8
13  20  8
14  19  8
15  21  8
16  24  8
17  22  8
18  25  8
19  23  8
2  14  8
2  15  8
20  27  8
21  26  8
22  23  8
24  28  8
25  26  8
27  28  8

$$$$