693
  Mrv1652305271900122D          

 25 29  0  0  0  0            999 V2000
    4.1660   -0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -1.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   -1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4808

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H12O5/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

> <INCHI_KEY>
GNBHRKFJIUUOQI-UHFFFAOYSA-N

> <FORMULA>
C20H12O5

> <MOLECULAR_WEIGHT>
332.3063

> <EXACT_MASS>
332.068473494

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.13670573386331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.8803428233333337

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.321630268394356

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.719013046508111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.735402715496353

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
91.22010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorescein

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4808

> <NAME>
Fluorescein

> <CAS>
2321-07-5

> <SYNONYMS>
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid; 3',6'-dihydroxyfluoran; 3,6-fluorandiol; 9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone; 9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one; AK-FLUOR; C.I. Solvent Yellow 94; D and C Yellow No. 7; D&C Yellow No. 7; Fluoresceine; Fluorescite; Fluoreszein; Japan Yellow 201; Resorcinolphthalein; Solvent Yellow 94; Yellow fluorescein

> <TYPES>
Organic Compound; Ether; Ester; Drug; Metabolite; Synthetic Compound; Contrast Media; Fluorescent Dye

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