3337
  -OEChem-06282011403D

 32 32  0     1  0  0  0  0  0999 V2000
   -4.3606   -0.5609    0.4684 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -1.4373   -1.2713 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -2.0361    0.7240 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -0.0973   -0.4550 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    0.1019    0.1257 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5078    0.6118   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    0.8873   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -1.2198    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -0.5196    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -0.1266   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    2.1490    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    0.1279   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    2.4036    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.3930    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125   -0.7247   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -0.9520   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.8594    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -0.1116   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.5314   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    0.7707   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -1.5019    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -2.0427    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -1.1563    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    0.2217    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -1.4821    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -1.1110   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    2.9415    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    3.3885    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    1.6107    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -1.4906   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    0.1999   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128   -1.0495    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00574

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3

> <INCHI_KEY>
DBGIVFWFUFKIQN-UHFFFAOYSA-N

> <FORMULA>
C12H16F3N

> <MOLECULAR_WEIGHT>
231.2573

> <EXACT_MASS>
231.123484132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999391044

> <JCHEM_AVERAGE_POLARIZABILITY>
22.685157655315663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl({1-[3-(trifluoromethyl)phenyl]propan-2-yl})amine

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.4714873116666665

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.215413995825989

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.2021

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenfluramine

> <JCHEM_VEBER_RULE>
1

$$$$