28718
  -OEChem-10051722053D

 29 30  0     0  0  0  0  0  0999 V2000
   -5.0241   -0.9700   -0.7952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -2.3156    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -2.2554    1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -0.3223   -0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    1.6763   -0.6410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.0884    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.5857   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    0.3787   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    1.1839    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -0.1643   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -0.2878    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -1.7605   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    1.6053    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    0.9312    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    0.4121   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.7434   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.3242   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -1.6818    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -1.2890   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.7177    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -2.6486   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -1.9995   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -1.5697   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    2.4562    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    1.2720    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090   -0.0476    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.3098   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    3.3602   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -3.2535    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09218

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CLOMYZFHNHFSIQ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$