Mrv1718002151816382D          

 29 31  0  0  0  0            999 V2000
   -2.8795    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    0.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    1.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    1.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    0.7245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -1.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -3.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -2.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -3.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -4.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216   -3.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216   -1.7505    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
 13 17  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  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
 21 29  1  0  0  0  0
 22 28  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01934

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Cl)C(CC2OC(O)C(O)C(O)C2O)=CC=C1NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClNO7/c1-9-12(22-13-5-3-2-4-11(13)19(26)27)7-6-10(15(9)21)8-14-16(23)17(24)18(25)20(28)29-14/h2-7,14,16-18,20,22-25,28H,8H2,1H3,(H,26,27)

> <INCHI_KEY>
JVZJMDXJOKJZOH-UHFFFAOYSA-N

> <FORMULA>
C20H22ClNO7

> <MOLECULAR_WEIGHT>
423.85

> <EXACT_MASS>
423.1084798

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37391452110737

> <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)methyl]phenyl}amino)benzoic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
3.285671865333333

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.30130138346143

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8837814026049617

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7997053243956023

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
104.58709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01934

> <NAME>
N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid

$$$$