Mrv1909 06282015432D          

 17 16  0  0  0  0            999 V2000
    5.0083    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -0.3570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.1890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  5  1  0  0  0  0
 13  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000802

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16F3N.ClH/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;1H

> <INCHI_KEY>
ZXKXJHAOUFHNAS-UHFFFAOYSA-N

> <FORMULA>
C12H17ClF3N

> <MOLECULAR_WEIGHT>
267.718

> <EXACT_MASS>
267.100161871

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993914144753058

> <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 hydrochloride

> <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

> <DRUGBANK_ID>
DBSALT000802

> <NAME>
Fenfluramine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00574

> <DRUG_NAME>
Fenfluramine

> <CAS_NUMBER>
404-82-0

> <UNII>
3KC089243P

$$$$