1218
  Mrv0541 02231215202D          

 33 35  0  0  1  0            999 V2000
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    5.9997    4.3598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    2.9730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.5472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -0.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -1.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -2.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8233    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3629    2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 33  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01218

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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

> <INCHI_KEY>
FOHHNHSLJDZUGQ-UHFFFAOYSA-N

> <FORMULA>
C26H30Cl2F3NO

> <MOLECULAR_WEIGHT>
500.424

> <EXACT_MASS>
499.165654616

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9991145818574216

> <JCHEM_AVERAGE_POLARIZABILITY>
51.5324816538504

> <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

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
8.056956757

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
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>
131.6595

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01218

> <SECONDARY_ACCESSION_NUMBERS>
APRD00419

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Halofantrine

> <SYNONYMS>
Halofantrina; Halofantrine; Halofantrinum

> <PRODUCTS>
Halfan; Halfan - Tab 250mg

> <SALTS>
Halofantrine hydrochloride

$$$$