Mrv1909 02092016562D          

 25 28  0  0  0  0            999 V2000
    2.8579    1.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -1.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  2  0  0  0  0
 11  2  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16 17  1  0  0  0  0
 22 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07764

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(C=CC=C1)C1C2=CC=C(O)C=C2OC2=CC(O)=CC=C12

> <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>
MURGITYSBWUQTI-UHFFFAOYSA-N

> <FORMULA>
C20H14O5

> <MOLECULAR_WEIGHT>
334.3222

> <EXACT_MASS>
334.084123558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0202774885804413

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88347222724684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.8454424753994

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.887326236771908

> <JCHEM_PKA_STRONGEST_BASIC>
-3.716809487441772

> <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>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07764

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluorescin

> <SYNONYMS>
2-(3,6-dihydroxyxanthen-9-yl)benzoic acid

$$$$