Mrv0541 08221314182D          

 27 29  0  0  0  0            999 V2000
   -2.3734    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -2.7409    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3474    0.6174    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3465    2.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3909    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  2  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  CHG  4  21  -1  22  -1  26   1  27   1
M  END
> <DATABASE_ID>
CHEM017089

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[O-]C1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=C([O-])C=C1

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

> <INCHI_KEY>
RGPLGPBQJOQFJS-UHFFFAOYSA-L

> <FORMULA>
C20H10Na2O5

> <MOLECULAR_WEIGHT>
376.2699

> <EXACT_MASS>
376.03236278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.20809400396881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium 3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate)

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.8803428233333337

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.32163026838164

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.71901304651804

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0213957096868755

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
112.32070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluorescein sodium

> <CAS>
518-47-8

$$$$