23669322
  -OEChem-05052416352D

 44 46  0     0  0  0  0  0  0999 V2000
    9.0550    0.7331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5550   -0.1330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.4714   -0.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    2.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550    0.7331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0550   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    0.3476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -2.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -3.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -3.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -3.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -3.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -1.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713    2.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    3.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    2.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23669322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEjBwAAAGgQAAAAADgSA2AAyBYAABEKIAqBSAHBCCEAkIAAIiBEECMgMJjaMNBqCOWCk4BEIqYeLzvDvwAACAAAQAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-2-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-2-sulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7<I>H</I>-naphtho[1,2-g][1]benzofuran-2-sulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;1,6,6-trimethyl-10,11-bis(oxidanylidene)-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;10,11-diketo-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-2-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
AZEZEAABTDXEHR-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
396.06435371

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17NaO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(OC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(OC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.06435371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  6  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  18  8
13  17  8
17  19  8
18  20  8
19  20  8
21  23  8
23  25  8
25  26  8
3  21  8
3  26  8

$$$$