15897
  -OEChem-07022018093D

 26 26  0     1  0  0  0  0  0999 V2000
    3.6861    0.1140    0.3881 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.2194   -1.2564 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    1.7819    0.7946 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981    0.4337   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -0.1206   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    0.4569    0.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9830   -0.6222   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    0.2456   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    1.8966    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -1.9417    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -0.2180   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.5435    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -2.4053    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    0.7031   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    0.6173   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -0.9653   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -0.1594    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    1.2774   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    2.3010    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    2.5533   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.9512    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -2.6200    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.5201   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.9777   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -1.9233    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -3.4373    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00316

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$