Mrv1718002151821342D          

 29 31  0  0  0  0            999 V2000
   -1.4090    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -0.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    0.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    1.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    1.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    0.7273    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    4.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    4.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    4.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    3.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    5.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    2.7899    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 15  1  0  0  0  0
 13 19  1  0  0  0  0
  3 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  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
 18 21  1  0  0  0  0
 21 29  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01942

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
XLMAGFPUDBFBFX-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO8

> <MOLECULAR_WEIGHT>
425.82

> <EXACT_MASS>
425.0877443

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.96971679864769

> <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-[(3-chloro-2-methylphenyl)amino]-5-hydroxybenzoate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
3.382698150333333

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.230117131538838

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.645855503075342

> <JCHEM_PKA_STRONGEST_BASIC>
-0.76285735365528

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
101.12589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01942

> <NAME>
N-(2-methyl-3-chlorophenyl)-4-hydroxy-anthranilic acid

$$$$