Mrv1909 02282218422D          

 27 29  0  0  0  0            999 V2000
   -1.7834    2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    3.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 20 21  1  0  0  0  0
 11 20  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16760

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)

> <INCHI_KEY>
RTYOLBQXFXYMKY-UHFFFAOYSA-N

> <FORMULA>
C21H19NO5

> <MOLECULAR_WEIGHT>
365.385

> <EXACT_MASS>
365.126322716

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0172824362759698

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32067672496181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.734436040547941

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.92705984333047

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.489275275598196

> <JCHEM_PKA_STRONGEST_BASIC>
1.9387702475812925

> <JCHEM_POLAR_SURFACE_AREA>
101.23

> <JCHEM_REFRACTIVITY>
102.9107

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lavendustin b

$$$$