Mrv1909 03312016102D          

 26 26  0  0  0  0            999 V2000
    3.9542   -2.2993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.1716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -1.4735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -0.0445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -0.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -1.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -0.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25 19  2  0  0  0  0
 26 12  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001094

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3NO2.ClH/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16;/h2-9,13-14,23H,10-12H2,1H3;1H

> <INCHI_KEY>
NLOALSPYZIIXEO-UHFFFAOYSA-N

> <FORMULA>
C19H21ClF3NO2

> <MOLECULAR_WEIGHT>
387.83

> <EXACT_MASS>
387.1212911

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999992796028

> <JCHEM_AVERAGE_POLARIZABILITY>
34.831448415789026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.919877193666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.142427987044945

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
90.5678

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benfluorex hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001094

> <NAME>
Benfluorex hydrochloride

> <DRUG_DRUGBANK_ID>
DB09022

> <DRUG_NAME>
Benfluorex

> <CAS_NUMBER>
23642-66-2

> <UNII>
X7O165XZ00

$$$$