4541
  -OEChem-09101913343D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.5884    0.6193    0.2088 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -0.1712   -1.7117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208   -1.5118   -0.0190 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    0.4344    1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.8134   -0.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    0.7026    0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2018    2.0912    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -0.4225   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    2.4963   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    0.2601    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -0.7870   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -1.0673    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.1102    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.7657   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -1.8253   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -2.1058    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -0.0935    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    0.9330    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.9428   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -2.4847   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -0.2829   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    0.7314   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    2.1096    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    2.8305    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    2.5139   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    1.7953   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -0.2846   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.7821    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    1.9115    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -1.4430   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -2.1211   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -2.6170    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    4.5038   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    4.0935   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.6049    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -1.7469   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -3.2928   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2

> <INCHI_KEY>
WIQRCHMSJFFONW-UHFFFAOYSA-N

> <FORMULA>
C16H16F3NO

> <MOLECULAR_WEIGHT>
295.2995

> <EXACT_MASS>
295.118398754

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.12837068078629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.740639149666666

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.767873558652434

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
75.59290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seproxetine

> <JCHEM_VEBER_RULE>
1

$$$$