Mrv1572004221604462D          

 34 35  0  0  0  0            999 V2000
   -3.9770    3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0736   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.7418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.8709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.7796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.4338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    0.1865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    1.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 17  7  1  0  0  0  0
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 19  8  1  0  0  0  0
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 21 20  2  0  0  0  0
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 32 10  1  0  0  0  0
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 32 12  1  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001186

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H

> <INCHI_KEY>
WANGFTDWOFGECH-UHFFFAOYSA-N

> <FORMULA>
C26H31Cl3F3NO

> <MOLECULAR_WEIGHT>
536.89

> <EXACT_MASS>
535.1423322

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.57112259214432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol hydrochloride

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
8.056956757

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.470627226532233

> <JCHEM_PKA_STRONGEST_BASIC>
10.052483453652846

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
131.65949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halofantrine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001186

> <NAME>
Halofantrine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01218

> <DRUG_NAME>
Halofantrine

> <CAS_NUMBER>
36167-63-2

> <UNII>
H77DL0Y630

$$$$