Mrv1718002151821152D          

 30 32  0  0  0  0            999 V2000
   -1.7718    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    0.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.2250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    1.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    1.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    1.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441   -0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3443    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    2.2876    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 16  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
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  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
 16 17  1  0  0  0  0
 11 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01939

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=C(Cl)C(O)=CC=C1NC1=CC=CC=C1C(=O)OC1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO9/c20-13-9(7-22)11(5-6-12(13)23)21-10-4-2-1-3-8(10)17(27)29-19-16(26)14(24)15(25)18(28)30-19/h1-6,14-16,18-19,21-26,28H,7H2

> <INCHI_KEY>
PTOGYPRDXCOJNL-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO9

> <MOLECULAR_WEIGHT>
441.82

> <EXACT_MASS>
441.0826589

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98437766983682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6-tetrahydroxyoxan-2-yl 2-{[3-chloro-4-hydroxy-2-(hydroxymethyl)phenyl]amino}benzoate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
2.101926993666667

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.219757617747037

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.291983834357902

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6722631723081598

> <JCHEM_POLAR_SURFACE_AREA>
168.93999999999997

> <JCHEM_REFRACTIVITY>
102.90059999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6-tetrahydroxyoxan-2-yl 2-{[3-chloro-4-hydroxy-2-(hydroxymethyl)phenyl]amino}benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01939

> <NAME>
N-(2-hydroxymethyl-3-chloro-4-hydroxyphenyl)-anthranilic acid

$$$$