46189893
  -OEChem-05201911183D

 41 43  0     0  0  0  0  0  0999 V2000
    2.7690   -2.5597   -0.5473 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    1.8957    0.1372 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    0.8766    0.2974 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.7467   -0.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.6179   -0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.8160    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    1.4567   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    1.5680    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    2.9628   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    3.0697    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -0.6722    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -1.6003    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -1.1081   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.1574    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -2.9645    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -2.4724   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -3.4007    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.3418   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -1.2707   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.9987    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.8592   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.4103    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.4814    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    1.0079    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    0.9954   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401    1.2842   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005    1.4051    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.1856    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    3.4013   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    3.1631   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250    3.2741    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    3.5858    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    3.4773   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -0.4058   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.9919    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -0.3657    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -3.7013    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -2.8122   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -4.4629    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.5823   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282    2.4539    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15348

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC(F)=C(OCC2=CC=CC=C2C2CCNCC2)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2

> <INCHI_KEY>
TZIALEBTHQWNAO-UHFFFAOYSA-N

> <FORMULA>
C18H18F3NO

> <MOLECULAR_WEIGHT>
321.343

> <EXACT_MASS>
321.134048693

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.291707167078997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(2,4,6-trifluorophenoxy)methyl]phenyl}piperidine

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.073218389666666

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.049731654992087

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
83.20400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-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

$$$$