Mrv1909 02092016452D          

 22 24  0  0  0  0            999 V2000
   -2.5017   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    0.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    1.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2  3  1  0  0  0  0
  7 13  2  0  0  0  0
  3  6  2  0  0  0  0
  1  2  2  0  0  0  0
 14 15  2  0  0  0  0
  5  4  2  0  0  0  0
 15 16  1  0  0  0  0
  4  1  1  0  0  0  0
 16 17  2  0  0  0  0
  5 10  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7  8  1  0  0  0  0
 18 20  1  0  0  0  0
  8  9  2  0  0  0  0
 17 21  1  0  0  0  0
  9 10  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08230

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H

> <INCHI_KEY>
ARSRJFRKVXALTF-UHFFFAOYSA-N

> <FORMULA>
C15H10O7

> <MOLECULAR_WEIGHT>
302.2357

> <EXACT_MASS>
302.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8827130597628343

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66278959352549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.099558490333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9294892866289155

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5689235333683555

> <JCHEM_PKA_STRONGEST_BASIC>
-5.38353625790998

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.87570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 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>
DB08230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tricetin

> <SYNONYMS>
3',4',5,5',7-pentahydroxyflavone; 5,7,3',4',5'-Pentahydroxyflavone; Tricetin; Tricetinidin

$$$$