FDS
  Mrv0541 02241213382D          

 25 28  0  0  0  0            999 V2000
   -2.0448    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -2.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -0.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07764

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC=C1C1C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O5/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/h1-10,19,21-22H,(H,23,24)

> <INCHI_KEY>
InChIKey=MURGITYSBWUQTI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.883472223036506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
334.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.063356543666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
334.3222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.845442475403734

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.887326225136982

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0043775922061515

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
91.83959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorescin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07764

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FLUORESCIN

$$$$