Mrv1909 03172203392D          

 23 25  0  0  0  0            999 V2000
   -0.7112   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -1.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1486    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    1.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
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  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16772

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3

> <INCHI_KEY>
JGUZGNYPMHHYRK-UHFFFAOYSA-N

> <FORMULA>
C16H12O7

> <MOLECULAR_WEIGHT>
316.265

> <EXACT_MASS>
316.058302726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4646194944632772

> <JCHEM_AVERAGE_POLARIZABILITY>
30.623874869288592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.30219352

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.477300408625245

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.12884478998072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9555523339879035

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
81.3445

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bois d,arc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Rhamnetin

> <SYNONYMS>
7-Methoxyquercetin; 7-Methylquercetin; 7-O-Methylquercetin; beta-Rhamnocitrin; Quercetin 7-methyl ether

$$$$