1399
  Mrv0541 02231215282D          

 19 20  0  0  0  0            999 V2000
    4.5079   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01399

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)

> <INCHI_KEY>
WVYADZUPLLSGPU-UHFFFAOYSA-N

> <FORMULA>
C14H10O5

> <MOLECULAR_WEIGHT>
258.2262

> <EXACT_MASS>
258.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0018889157155657

> <JCHEM_AVERAGE_POLARIZABILITY>
24.925150334179193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxybenzoyloxy)benzoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.6386988149999993

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.668257147887239

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4033106020174717

> <JCHEM_PKA_STRONGEST_BASIC>
-4.291296693421991

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
67.09800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01399

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Salsalate

> <SYNONYMS>
2-Carboxyphenyl salicylate; Disalicylic acid; Disalicylsäure; O-Salicylcylsalicylsäure; o-Salicylsalicylic acid; Salicylic acid bimolecular ester; Salicyloxysalicylic acid; Salicyloylsalicylic acid; Salicylsalicylic acid; Salsalate; Salsalato; Salsalatum; Sasapyrin; Sasapyrine; Sasapyrinum

> <PRODUCTS>
Disalcid; Disalcid - Tab 500mg; Disalcid - Tab 750mg; Disalcid Tab 500mg; Disalcid Tab 750mg; Salsalate; Salsalate Rx

$$$$