65651
  -OEChem-12101913503D

 43 45  0     0  0  0  0  0  0999 V2000
    3.9035   -3.8465    0.2488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -0.2790   -3.2046 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    3.1851    0.1796 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.6475    1.4513 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    2.1683    2.0876 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685   -0.1647    2.0153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068    1.7281   -2.1298 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.4723   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.2414   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    1.6115   -1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.5586    0.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -0.2445   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434   -0.1511    0.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -2.1011    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -2.0544   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -1.5192   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -3.2035    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -3.1641    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -3.7387    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -0.4558   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    1.5278    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026    0.7812   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    0.1614   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    1.1759   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.4590   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.8400    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    0.7704   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619    2.6076    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    0.3049    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6060    1.2675   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512    0.3148    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9320    1.2776   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2546    0.8012    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.6622   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -3.6585    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955   -2.0311    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -4.6036    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    1.6904   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    1.0701    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -0.9091    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -0.0562    2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7130    1.6565   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2870    0.8091    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 25  2  0  0  0  0
 10 27  2  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 36  1  0  0  0  0
 12 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 40  1  0  0  0  0
 13 20  1  0  0  0  0
 13 26  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
 26 39  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 41  1  0  0  0  0
 32 33  1  0  0  0  0
 32 42  1  0  0  0  0
 33 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15583

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C(OC2=NC=C(C=C2Cl)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)

> <INCHI_KEY>
YOWNVPAUWYHLQX-UHFFFAOYSA-N

> <FORMULA>
C20H10Cl2F5N3O3

> <MOLECULAR_WEIGHT>
506.21

> <EXACT_MASS>
505.0019374

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.912057793609996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-1-(2,6-difluorobenzoyl)urea

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
5.968607386666667

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.10382176865985

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.047342024775265

> <JCHEM_PKA_STRONGEST_BASIC>
0.15106507312021558

> <JCHEM_POLAR_SURFACE_AREA>
80.32

> <JCHEM_REFRACTIVITY>
110.24759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

$$$$