Mrv1718002151816362D          

 28 30  0  0  0  0            999 V2000
   -2.3438    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    0.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017    0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727    0.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873   -0.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    2.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9161    0.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163    1.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430   -0.9924    0.0000 O   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
  1 14  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
 13 27  1  0  0  0  0
 11 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 18 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01933

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO8/c1-9-8-10(21)6-7-12(9)20-13-5-3-2-4-11(13)17(25)27-19-16(24)14(22)15(23)18(26)28-19/h2-8,14-16,18-24,26H,1H3

> <INCHI_KEY>
OXRKSTLUCVVDDB-UHFFFAOYSA-N

> <FORMULA>
C19H21NO8

> <MOLECULAR_WEIGHT>
391.376

> <EXACT_MASS>
391.12671664

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.97788512583804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
2.778653474

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.246173424503032

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.035447490975455

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34352303352461344

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
96.32109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01933

> <NAME>
N-(2-methyl-4-hydroxyphenyl)-anthranilic acid

$$$$