25191001
  -OEChem-05201911273D

 48 50  0     0  0  0  0  0  0999 V2000
   -7.7980   -2.0581    1.6774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6618    0.6124   -1.8725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3083   -1.3729   -1.2857 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7424    0.3313   -0.0066 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    2.4093    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    0.0344    1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.2930   -1.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    0.7164   -0.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    1.4820   -0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688   -0.8788    0.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997   -3.1937   -0.4267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.0652    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873   -0.4204   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    0.2307   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    1.7165   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.7512    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    2.1809   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085   -1.2368    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440    2.5533   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    1.1122    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -1.4022    1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    2.7855   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    1.3443    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    0.6781    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7742   -0.2172   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    1.3194    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    0.1453   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252   -0.9157   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    1.3957    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766    0.2789    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -2.1665   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -4.4854   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    0.8693   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -0.9301    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    1.2942   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    3.0306   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    0.4577    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    1.9584   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129   -2.0352    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    3.4383   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.8794    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    0.0689   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    2.2986    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9394    0.2869    2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377   -3.0375    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -5.1717   -0.5034 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.9670   -4.8453   -1.0701 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.5676   -4.4143   -2.1004 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  2  0  0  0  0
  7 31  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 38  1  0  0  0  0
 10 28  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 32 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
M  ISO  3  46   2  47   2  48   2
M  END
> <DATABASE_ID>
DB15414

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[2H]C([2H])([2H])NC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/i1D3

> <INCHI_KEY>
MLDQJTXFUGDVEO-FIBGUPNXSA-N

> <FORMULA>
C21H16ClF3N4O3

> <MOLECULAR_WEIGHT>
467.85

> <EXACT_MASS>
467.1051328

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.228131986641976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-(2H3)methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.343329760666666

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.997061093666286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.549797587623363

> <JCHEM_PKA_STRONGEST_BASIC>
3.029916234990676

> <JCHEM_POLAR_SURFACE_AREA>
92.35000000000001

> <JCHEM_REFRACTIVITY>
114.51830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$