91766
  -OEChem-05201910413D

 44 46  0     0  0  0  0  0  0999 V2000
    5.5731    1.8096    2.4332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.9853    1.6934 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527   -2.5370   -1.8532 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754   -1.3912   -0.6839 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4966   -2.8534    0.2934 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5307    0.0942   -2.1477 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205   -0.8678    1.8892 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    2.0672    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    1.9958   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332    1.5234   -1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.4016    0.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    0.2594   -0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    1.6579    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    1.1035    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    0.8247    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633   -0.8360   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.5249    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.3715   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    0.1055    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    1.9520   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    0.8937    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.3663   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883   -0.0837    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -0.6110   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004   -1.8807   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -0.3634   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    0.9906   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.5521   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4449   -0.5578   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.0470    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4625   -1.4357   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -1.9249    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3839   -2.1191    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -0.0410    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    3.2545   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    2.5567   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.5384   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668   -0.2639    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339   -1.1848   -2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.4317    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712   -0.5682    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3160   -1.5868   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2261   -2.4570    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1762   -2.8026    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 40  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  1  0  0  0  0
 33 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15006

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)

> <INCHI_KEY>
RYLHNOVXKPXDIP-UHFFFAOYSA-N

> <FORMULA>
C21H11ClF6N2O3

> <MOLECULAR_WEIGHT>
488.77

> <EXACT_MASS>
488.0362389

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96333558683779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-3-(2,6-difluorobenzoyl)urea

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.130479543666665

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.526414307048553

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.9906551885172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7306352156177476

> <JCHEM_POLAR_SURFACE_AREA>
67.43

> <JCHEM_REFRACTIVITY>
107.50260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-04 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

$$$$