Mrv1909 03162223532D          

 28 30  0  0  0  0            999 V2000
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 13  3  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  4  2  0  0  0  0
 18 13  1  0  0  0  0
 19  8  2  0  0  0  0
 19 14  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16768

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)N(CC1=CC=CC=C1O)CC1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)

> <INCHI_KEY>
ULTTYPMRMMDONC-UHFFFAOYSA-N

> <FORMULA>
C21H19NO6

> <MOLECULAR_WEIGHT>
381.384

> <EXACT_MASS>
381.121237336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0113136395627473

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40076952146135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.452511710984076

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.026590243654228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4733345208885735

> <JCHEM_PKA_STRONGEST_BASIC>
1.7482730769030528

> <JCHEM_POLAR_SURFACE_AREA>
121.46000000000002

> <JCHEM_REFRACTIVITY>
104.89159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isorhamnetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lavendustin A

$$$$