Mrv1718002151816232D          

 29 31  0  0  0  0            999 V2000
   -2.5446    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    0.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    0.8584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    2.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736    0.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170    0.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171    2.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    2.9210    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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 17 19  2  0  0  0  0
  4 16  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 21 29  1  0  0  0  0
 22 28  1  0  0  0  0
 23 27  1  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01927

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Cl)C=CC=C1NC1=CC(O)=CC=C1C(=O)CC1OC(O)C(O)C(O)C1O

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

> <INCHI_KEY>
SSTPQRPTNXDLOW-UHFFFAOYSA-N

> <FORMULA>
C20H22ClNO7

> <MOLECULAR_WEIGHT>
423.85

> <EXACT_MASS>
423.1084798

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.23113568439999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(3-chloro-2-methylphenyl)amino]-4-hydroxyphenyl}-2-(3,4,5,6-tetrahydroxyoxan-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.7806244070000004

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.301262049428574

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9265199173607614

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9617397265700318

> <JCHEM_POLAR_SURFACE_AREA>
139.48000000000002

> <JCHEM_REFRACTIVITY>
104.54529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(3-chloro-2-methylphenyl)amino]-4-hydroxyphenyl}-2-(3,4,5,6-tetrahydroxyoxan-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01927

> <NAME>
N-(2-methyl-3-chlorophenyl)-5-hydroxy-anthranilic acid

$$$$