24756034
  -OEChem-12152013023D

 48 51  0     0  0  0  0  0  0999 V2000
    8.0056   -2.4414    0.2204 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495   -1.2684    1.9226 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482   -3.0526    1.3459 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    0.7361   -0.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    1.8618   -1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1299   -1.5327    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    0.7424    0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -1.1370    0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -2.6789    0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    1.6724   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    2.1642    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    1.9973    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.8703   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.8394    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    2.9664    1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    2.7956    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    1.0411   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    1.5279   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    0.5575   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    3.2792    2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.1727   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -0.5875    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127   -1.1473   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791    0.3730   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   -0.9468   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -0.1867   -2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -1.9585    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730   -0.4105   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827   -0.7492   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8378   -1.9051   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2414   -2.3522   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -2.2426    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.4565   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    2.2116    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    3.3557    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    3.0573    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463   -0.0663   -2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    3.9020    2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    0.5427    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.7454    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.9478   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -1.3742   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389   -0.0313   -3.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080   -0.1430   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4983   -2.2845   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3763   -3.3911    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.8450    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0310   -1.8512    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6 31  1  0  0  0  0
  6 48  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 28  2  0  0  0  0
  8 32  1  0  0  0  0
  9 30  1  0  0  0  0
  9 32  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16035

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=CC(OC2=CC3=CC=CC(C(=O)NC4=CC=CC(=C4)C(F)(F)F)=C3C=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31)

> <INCHI_KEY>
JNLSTLQFDDAULK-UHFFFAOYSA-N

> <FORMULA>
C23H16F3N3O3

> <MOLECULAR_WEIGHT>
439.394

> <EXACT_MASS>
439.114375876

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00010634029986368669

> <JCHEM_AVERAGE_POLARIZABILITY>
41.49124510224138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[6-(hydroxymethyl)pyrimidin-4-yl]oxy}-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.417812336000001

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.222663963615108

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.904825549349038

> <JCHEM_PKA_STRONGEST_BASIC>
2.035357853952531

> <JCHEM_POLAR_SURFACE_AREA>
84.34

> <JCHEM_REFRACTIVITY>
113.52770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$