49846599
  -OEChem-05201910293D

 33 35  0     0  0  0  0  0  0999 V2000
    2.0540    2.8761   -0.4433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    1.5418   -0.9226 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0516    1.8444    0.4948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1133    0.1277   -0.8562 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    0.1425    0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -1.9379   -0.3595 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -0.0855   -0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -0.4582    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    0.3939   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937   -1.4243   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -1.4131   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975   -1.8388    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -2.3356   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224    0.0765    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    1.7652   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -1.7767   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -0.5271    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262    1.4520    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    2.2971   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -0.3678    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -1.2540   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -0.0043    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    0.9063   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -2.7799   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -2.5346    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -3.4039    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -0.5763    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -2.4666   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -0.2377    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    1.8613    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    3.3701   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -1.5507   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.6841    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)OC1=CC=C(NC2=CC=C3C=CC=C(Cl)C3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)

> <INCHI_KEY>
OZOGDCZJYVSUBR-UHFFFAOYSA-N

> <FORMULA>
C16H10ClF3N2O

> <MOLECULAR_WEIGHT>
338.71

> <EXACT_MASS>
338.0433751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80506391208801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-chloro-N-[4-(trifluoromethoxy)phenyl]quinolin-2-amine

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
6.200440039333333

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68581506589571

> <JCHEM_PKA_STRONGEST_BASIC>
3.784281384377289

> <JCHEM_POLAR_SURFACE_AREA>
34.15

> <JCHEM_REFRACTIVITY>
76.65410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-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>
1

$$$$