Mrv1718002151821282D          

 30 32  0  0  0  0            999 V2000
   -1.8694    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    0.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    0.1553    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    1.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    2.2178    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 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  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>
DBMET01941

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1OC(OC(=O)C2=CC=CC=C2NC2=CC=CC(Cl)=C2C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClNO9/c20-9-5-3-7-11(12(9)16(25)26)21-10-6-2-1-4-8(10)17(27)29-19-15(24)13(22)14(23)18(28)30-19/h1-7,13-15,18-19,21-24,28H,(H,25,26)

> <INCHI_KEY>
UNAJPDNQDMOHCD-UHFFFAOYSA-N

> <FORMULA>
C19H18ClNO9

> <MOLECULAR_WEIGHT>
439.8

> <EXACT_MASS>
439.0670089

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.756151947571794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.8304249906666663

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.219397014362212

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.822075545657469

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7118708312937594

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
101.35999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01941

> <NAME>
N-(2-carboxy-3-chlorophenyl)-anthranilic acid

$$$$