Mrv1718002151816302D          

 29 31  0  0  0  0            999 V2000
   -2.8125    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    0.3228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -1.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    0.3227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    1.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560   -0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    2.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850    1.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849   -0.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -0.9148    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 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
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  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>
DBMET01929

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO8/c1-8-10(6-7-12(22)13(8)20)21-11-5-3-2-4-9(11)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>
XMQFYOKURMCXKN-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO8

> <MOLECULAR_WEIGHT>
425.82

> <EXACT_MASS>
425.0877443

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.125759207846805

> <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-4-hydroxy-2-methylphenyl)amino]benzoate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
3.382698150333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.220197647813388

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.523841354185272

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6899779198453478

> <JCHEM_POLAR_SURFACE_AREA>
148.70999999999998

> <JCHEM_REFRACTIVITY>
101.12589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01929

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

$$$$