Mrv1909 07022022092D          

 14 14  0  0  0  0            999 V2000
    1.0717    2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.9115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.7845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.2134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00316

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N)CC1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3

> <INCHI_KEY>
MLBHFBKZUPLWBD-UHFFFAOYSA-N

> <FORMULA>
C10H12F3N

> <MOLECULAR_WEIGHT>
203.208

> <EXACT_MASS>
203.092183879

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999998977757

> <JCHEM_AVERAGE_POLARIZABILITY>
18.60947669124225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(trifluoromethyl)phenyl]propan-2-amine

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.682098963333333

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.990445817821072

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
49.67889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norfenfluramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00316

> <NAME>
norfenfluramine

> <UNII>
037A9J3PSW

$$$$