Mrv1718002151816172D          

 28 30  0  0  0  0            999 V2000
   -2.4554    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    0.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119   -0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    3.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    3.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    4.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    3.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    1.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    1.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    0.6575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 13 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01926

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(=O)OC1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO7/c1-9-11(20)6-4-8-12(9)21-13-7-3-2-5-10(13)17(25)27-19-16(24)14(22)15(23)18(26)28-19/h2-8,14-16,18-19,21-24,26H,1H3

> <INCHI_KEY>
ORYXNFVXAIRHHF-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO7

> <MOLECULAR_WEIGHT>
409.82

> <EXACT_MASS>
409.0928297

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.14705762194313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6-tetrahydroxyoxan-2-yl 2-[(3-chloro-2-methylphenyl)amino]benzoate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
3.686263472

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.28115614942694

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.219397407032906

> <JCHEM_PKA_STRONGEST_BASIC>
-2.161508821654926

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
99.14499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6-tetrahydroxyoxan-2-yl 2-[(3-chloro-2-methylphenyl)amino]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01926

> <NAME>
Glucuronide form of tolfenamic acid

$$$$