9852644
  -OEChem-04262413392D

 48 45  0     0  0  0  0  0  0999 V2000
    3.8149    0.8108    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   10.1634    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    8.4272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    3.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    3.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    9.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5984    4.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    4.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    8.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    7.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1634    7.6007    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   10.1634   10.1343    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   10.1634    5.0672    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   10.1634    2.5336    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    4.0682    6.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    6.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    6.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    7.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    5.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    5.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    8.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    7.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    4.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    4.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343    6.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    6.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    9.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    8.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    9.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    7.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210    7.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    7.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    6.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    9.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482    8.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    9.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    9.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    4.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  2  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  6 27  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 31  1  0  0  0  0
  8 47  1  0  0  0  0
  9 32  1  0  0  0  0
  9 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 30  2  0  0  0  0
 23 28  2  0  0  0  0
 23 36  1  0  0  0  0
 24 29  2  0  0  0  0
 24 37  1  0  0  0  0
 25 33  1  0  0  0  0
 25 38  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  2  0  0  0  0
 28 31  1  0  0  0  0
 28 39  1  0  0  0  0
 29 32  1  0  0  0  0
 29 40  1  0  0  0  0
 30 34  1  0  0  0  0
 30 41  1  0  0  0  0
 33 34  2  0  0  0  0
 33 42  1  0  0  0  0
 34 43  1  0  0  0  0
M  CHG  4  12  -2  13  -2  14  -2  15  -2
M  END
> <PUBCHEM_COMPOUND_CID>
9852644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PABAAAAAAEAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgQACAAADQSA2AAwB4AABoKAAiBCAHBCCEAgIAAIiBgGiIgNJyKGMRqCeCOlwBULuAeA4PwOoAABCAAMQABAAAIQABiAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
molybdenum;oxygen(2-);2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
molybdenum;oxygen(2-);2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
molybdenum;oxygen(2-);2-(3,4,5,6-tetrahydroxy-9<I>H</I>-xanthen-9-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
molybdenum;oxygen(2-);2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
molybdenum;oxygen(2-);2-[3,4,5,6-tetrakis(oxidanyl)-9H-xanthen-9-yl]benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
molybdenum;oxygen(2-);2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14O8S.2Mo.4O/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;;;;;;/h1-8,15,20-23H,(H,24,25,26);;;;;;/q;;;4*-2

> <PUBCHEM_IUPAC_INCHIKEY>
GSNJBOYMLZEXCE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
659.830675

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14Mo2O12S-8

> <PUBCHEM_MOLECULAR_WEIGHT>
658.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2C3=C(C(=C(C=C3)O)O)OC4=C2C=CC(=C4O)O)S(=O)(=O)O.[O-2].[O-2].[O-2].[O-2].[Mo].[Mo]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2C3=C(C(=C(C=C3)O)O)OC4=C2C=CC(=C4O)O)S(=O)(=O)O.[O-2].[O-2].[O-2].[O-2].[Mo].[Mo]

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
661.831404

> <PUBCHEM_TOTAL_CHARGE>
-8

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
7

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  20  8
17  23  8
18  21  8
18  24  8
19  22  8
19  25  8
20  26  8
21  27  8
22  30  8
23  28  8
24  29  8
25  33  8
26  31  8
27  32  8
28  31  8
29  32  8
30  34  8
33  34  8

$$$$