Mrv1718002151816272D          

 29 31  0  0  0  0            999 V2000
   -2.3884    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.9031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    0.9030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -0.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -1.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -3.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -4.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -3.2220    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
 13 15  1  0  0  0  0
  1 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 29  1  0  0  0  0
 23 28  1  0  0  0  0
 22 27  1  0  0  0  0
 21 26  1  0  0  0  0
 11 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01928

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Cl)C(OC2OC(O)C(O)C(O)C2O)=CC=C1NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO8/c1-8-10(21-11-5-3-2-4-9(11)17(25)26)6-7-12(13(8)20)28-19-16(24)14(22)15(23)18(27)29-19/h2-7,14-16,18-19,21-24,27H,1H3,(H,25,26)

> <INCHI_KEY>
FXELLGJXLMLERJ-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO8

> <MOLECULAR_WEIGHT>
425.82

> <EXACT_MASS>
425.0877443

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31794778488175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({3-chloro-2-methyl-4-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]phenyl}amino)benzoic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
3.1826981503333327

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.21991539744266

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.889401762001406

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1164281335758393

> <JCHEM_POLAR_SURFACE_AREA>
148.70999999999998

> <JCHEM_REFRACTIVITY>
100.83909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({3-chloro-2-methyl-4-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]phenyl}amino)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01928

> <NAME>
ether glucuronide ofN-(2-methyl-3-chloro-4-hydroxyphenyl)-anthranilic acid

$$$$