Mrv1909 03102121182D          

 16 16  0  0  1  0            999 V2000
    4.9205   -3.9640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -5.3930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -5.0910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03299

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCOC1=CC=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H12F3NO2/c11-10(12,13)7-16-9-4-2-1-3-8(9)15-6-5-14/h1-4H,5-7,14H2

> <INCHI_KEY>
JPPUDOMDSLXWNA-UHFFFAOYSA-N

> <FORMULA>
C10H12F3NO2

> <MOLECULAR_WEIGHT>
235.206

> <EXACT_MASS>
235.082013119

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9947755766874127

> <JCHEM_AVERAGE_POLARIZABILITY>
20.43003711068527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethan-1-amine

> <JCHEM_LOGP>
1.8160157129999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.856314815730556

> <JCHEM_PKA_STRONGEST_BASIC>
9.279686755306273

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
52.3843

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03299

> <NAME>
Silodosin N-dealkylated metabolite

$$$$