360404
  -OEChem-06181319542D

 40 43  0     0  0  0  0  0  0999 V2000
    4.5301    1.8864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5301    1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401    0.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    3.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -0.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501    1.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401    3.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118   -3.1964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -3.1964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    3.1964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -1.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  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 39  1  0  0  0  0
  6 24  1  0  0  0  0
  6 40  1  0  0  0  0
  9 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 22  2  0  0  0  0
 17 23  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 24  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 28  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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  END
> <PUBCHEM_COMPOUND_CID>
360404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
878

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PABAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAGgQACAAADASA2AAwB4AABoKIAqBSAHJCCEAgIAAIiBhGiMgNJyKGMRqCeCOlwBULuYeA4PwOIAABCAAMQABAAAIQABiAAAAAAAAAAA==

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

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

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

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

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

> <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)

> <PUBCHEM_IUPAC_INCHIKEY>
JTZKNOUMMWIARI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
400.025288

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
400.35878

> <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>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.025288

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
38

> <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  22  8
17  23  8
18  25  8
19  24  8
2  14  8
2  15  8
20  27  8
21  26  8
22  28  8
23  24  8
25  26  8
27  28  8

$$$$