10608
  -OEChem-04252400232D

 37 38  0     0  0  0  0  0  0999 V2000
    3.9801    2.7070    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.1998    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -2.6965    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.9411    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0365    0.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -0.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -3.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -0.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    2.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    2.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  2  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 14 28  1  0  0  0  0
 15 21  2  0  0  0  0
 15 29  1  0  0  0  0
 16 24  2  0  0  0  0
 16 27  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  0  0  0  0
 19 25  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  2  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  CHG  4   1   1   2   1   4  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
10608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4ODAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAGgAAAAAADASAmAAwDoAABACIAqDSCAACCAAkIAAIiAEGCMgMJzKENRqCOSClwBUIqYeI6PyOoAAACAAYAABAAAAQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;2-(3-oxido-6-oxo-xanthen-9-yl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;2-(3-oxido-6-oxo-9-xanthenyl)benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate

> <PUBCHEM_IUPAC_NAME>
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;2-(3-oxidanidyl-6-oxidanylidene-xanthen-9-yl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;2-(3-keto-6-oxido-xanthen-9-yl)benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H12O5.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;;/h1-10,21H,(H,23,24);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
NJDNXYGOVLYJHP-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
376.03236198

> <PUBCHEM_MOLECULAR_FORMULA>
C20H10Na2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
376.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)[O-])C(=O)[O-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)[O-])C(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
89.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.03236198

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
11  19  8
12  17  8
13  18  8
14  20  8
15  21  8
16  24  8
17  22  8
18  23  8
19  25  8
20  22  8
21  23  8
24  26  8
25  26  8
3  12  8
3  13  8
8  10  8
8  9  8
9  12  8
9  14  8

$$$$