1548968
  -OEChem-10311713023D

 40 41  0     1  0  0  0  0  0999 V2000
   -5.7413    0.9520    0.2196 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    0.3442   -1.7716 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685   -1.1610   -0.2637 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    0.0553    1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561    3.3001    0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.3604    0.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1476    1.6450    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -0.8439    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    2.0873   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653   -1.1107   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.6575    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    0.0532    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -2.2222   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -2.7690    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    0.9248    1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -0.8198   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    0.0503   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -3.0513   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    3.7120   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    0.9233    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -0.8212   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642    0.0488   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    0.5575   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    2.4445    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    1.4930    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    1.3048   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    2.2661   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -0.4757   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -1.4519    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    3.1338    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -2.4427   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -3.4128    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    1.6069    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -1.5129   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -3.9164   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    4.6298   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    3.9272   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    2.9492   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    1.6097    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.5067   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08544

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC[C@H](OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1

> <INCHI_KEY>
RTHCYVBBDHJXIQ-INIZCTEOSA-N

> <FORMULA>
C17H18F3NO

> <MOLECULAR_WEIGHT>
309.3261

> <EXACT_MASS>
309.134048818

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.33656056683489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.1732195433333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.80313944120745

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
80.36750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
portal

> <JCHEM_VEBER_RULE>
1

$$$$