Mrv0541 08221314232D          

 29 30  0  0  1  0            999 V2000
    2.0378    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    1.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6089   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5345   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -2.8225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -1.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -1.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -1.5850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -1.8870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -0.4580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    2.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -1.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    1.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    0.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    0.6705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 12 15  1  6  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
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 23 17  1  0  0  0  0
 24  7  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  2  0  0  0  0
 25 14  1  0  0  0  0
 15 26  1  1  0  0  0
 12 28  1  1  0  0  0
 15 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000311

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@](O)(C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F)[C@@]1([H])CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16F6N2O.ClH/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;1H/t12-,15+;/m1./s1

> <INCHI_KEY>
WESWYMRNZNDGBX-YLCXCWDSSA-N

> <FORMULA>
C17H17ClF6N2O

> <MOLECULAR_WEIGHT>
414.773

> <EXACT_MASS>
414.093360113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965616468406647

> <JCHEM_AVERAGE_POLARIZABILITY>
32.115845427093475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
9.462172068313649

> <JCHEM_POLAR_SURFACE_AREA>
45.150000000000006

> <JCHEM_REFRACTIVITY>
82.57740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000311

> <NAME>
Mefloquine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00358

> <DRUG_NAME>
Mefloquine

> <CAS_NUMBER>
51742-86-0

> <UNII>
326VC85GV6

$$$$