358
  Mrv0541 02231214372D          

 26 28  0  0  1  0            999 V2000
    1.9520   -0.5088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6357    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -2.0673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -2.0863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -2.9018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00358

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2

> <INCHI_KEY>
XEEQGYMUWCZPDN-UHFFFAOYSA-N

> <FORMULA>
C17H16F6N2O

> <MOLECULAR_WEIGHT>
378.3122

> <EXACT_MASS>
378.116682374

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965616468406648

> <JCHEM_AVERAGE_POLARIZABILITY>
31.733860994565866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2,8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
4.110594849666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.78584066742593

> <JCHEM_PKA_STRONGEST_BASIC>
9.462172068313652

> <JCHEM_POLAR_SURFACE_AREA>
45.15

> <JCHEM_REFRACTIVITY>
82.57740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00358

> <SECONDARY_ACCESSION_NUMBERS>
APRD00300

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mefloquine

> <SYNONYMS>
[(R*,S*)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol; alpha-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol; Mefloquin; Mefloquina; Méfloquine; Mefloquine; Mefloquinum

> <PRODUCTS>
Lariam; Lariam Tab 250mg; Mefloquine; Mefloquine Hydrochloride

> <INTERNATIONAL_BRANDS>
Eloquine; Facital; Falcital; Larimef; Mefax; Mefliam; Meflon; Mefloquina; Mefque; Mephaquin; Mephaquin Lactab; Mequin; Mqf; Suton; Tropicur

> <SALTS>
Mefloquine hydrochloride

$$$$