46214930
  -OEChem-12152013053D

 52 54  0     0  0  0  0  0  0999 V2000
   -2.0883   -3.4474    1.7000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854   -0.1447   -0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -1.2935   -2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    0.7974   -0.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    0.4360   -0.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    0.0224   -0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.5874    0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -2.0594    0.8350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.3837   -1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    2.1215   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -0.1746   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    2.6123   -2.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    3.1210    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007   -1.2465    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   -0.8134   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -0.8125    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606   -1.5719    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -0.2891    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -1.0974    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    0.7194    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -2.3862    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    1.0892    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -2.8158    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579    1.6447    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    2.3844    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    2.9400    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    3.3098    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002    0.1457   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844   -2.2200   -3.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    2.0553   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    1.8922   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    3.5617   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    2.7815   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    4.1101   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    2.7988    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    3.2219    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -2.2060    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.9432   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   -1.6771   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7314   -1.0634    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -2.5771    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    0.7118   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -1.3055    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -3.8107    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    1.3802    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895    2.6871   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    3.6590    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124    4.3180    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -0.2013   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -1.7077   -3.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -2.7482   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.9526   -3.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 28  2  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 43  1  0  0  0  0
  8 16  2  0  0  0  0
  8 23  1  0  0  0  0
  9 28  1  0  0  0  0
  9 49  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16106

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$