Mrv1909 12152018052D          

 29 31  0  0  0  0            999 V2000
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.9411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16106

> <DATABASE_NAME>
drugbank

> <SMILES>
CONC(=O)C1=CC=CC=C1NC1=CC(NC2=CC(C)=NN2C(C)C)=NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24)

> <INCHI_KEY>
BVAHPPKGOOJSPU-UHFFFAOYSA-N

> <FORMULA>
C20H23ClN6O2

> <MOLECULAR_WEIGHT>
414.89

> <EXACT_MASS>
414.1571017

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.18643975900763246

> <JCHEM_AVERAGE_POLARIZABILITY>
43.9377730016794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5-chloro-2-{[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]amino}pyridin-4-yl)amino]-N-methoxybenzamide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.781250650333334

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.685871048297923

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.78093156102578

> <JCHEM_PKA_STRONGEST_BASIC>
6.359726500387884

> <JCHEM_POLAR_SURFACE_AREA>
93.10000000000001

> <JCHEM_REFRACTIVITY>
123.2327

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16106

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK2256098

$$$$