Mrv1572010211513142D          

 18 19  0  0  0  0            999 V2000
   -1.0728    1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -2.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -2.4814    0.0000 Cl  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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09218

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)

> <INCHI_KEY>
CLOMYZFHNHFSIQ-UHFFFAOYSA-N

> <FORMULA>
C13H11ClN2O2

> <MOLECULAR_WEIGHT>
262.69

> <EXACT_MASS>
262.0509053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.980410005620175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-chloro-2-methylphenyl)amino]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.4189093857781563

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.218216124054933

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8789143620274813

> <JCHEM_PKA_STRONGEST_BASIC>
5.366707974812871

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
69.803

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deltar

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clonixin

> <SYNONYMS>
Clonixin; clonixino

> <SALTS>
Clonixin lysine

$$$$