Mrv1909 03162223472D          

 23 25  0  0  0  0            999 V2000
    2.5006    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16767

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

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

> <INCHI_KEY>
IZQSVPBOUDKVDZ-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>
0.0020638123981736906

> <JCHEM_AVERAGE_POLARIZABILITY>
30.52367511972747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.30219352

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.911190018691145

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.381413988597494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9548376558370353

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
81.34450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isorhamnetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isorhamnetin

> <SYNONYMS>
3-Methylquercetin; 3-Methylquercetine; 3'-Methoxy-3,4',5,7-tetrahydroxyflavone; 3'-Methoxyquercetin; 3'-Methylquercetin; 3'-O-Methylquercetin; Isorhamnetol; Quercetin 3'-methyl ether

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