Mrv1718007041819302D          

 25 29  0  0  0  0            999 V2000
    2.8579    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6674   -0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  2  0  0  0  0
  3  4  1  0  0  0  0
 18  5  1  0  0  0  0
  5 20  1  0  0  0  0
  6  3  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
 11  2  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 24  2  0  0  0  0
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 23 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00693

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=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'-xanthen]-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

> <DRUGBANK_ID>
DB00693

> <SECONDARY_ACCESSION_NUMBERS>
APRD00979; EXPT01447; DB07777

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluorescein

> <SYNONYMS>
3,6-fluorandiol; 3',6'-dihydroxyfluoran; 9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone; 9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one; C.I. Solvent Yellow 94; D and C Yellow No. 7; D&C Yellow No. 7; Fluorescein; Fluoresceina; Fluoresceína; Fluoresceine; Fluoreszein; Japan Yellow 201; Resorcinolphthalein; Solvent Yellow 94; Yellow fluorescein

> <PRODUCTS>
Ak-fluor; Altafluor; Angiofluor; Angiofluor Lite; Bio Glo; BioGlo; Diofluor Strips; Dry Eye Test; Flucaine; Fluorescein; Fluorescein Lite; Fluorescein Sodium; Fluorescein Sodium & Benoxinate Hydrochloride Ophthalmic Solution, USP; Fluorescein Sodium and Benoxinate Hydrochloride; Fluorescein Sodium and Proparacaine Hydrochloride; Fluorescite; Fluorescite Inj 25%; Fluorets (fluorescein Ophthalmic Strips); Fluorets - Stp Oph 1mg; Fluorox; Fluress; Fluress Liq Oph; Flurox; Ful-glo; Funduscein 25% Inj; GloStrips; Minims Fluorescein Sodium; Minims Lidocaine and Fluorescein; Odan-fluoracaine; Odan-fluorescein; Odan-fluorets

> <SALTS>
Fluorescein sodium

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