Marvin  01201210552D          

 26 28  0  0  1  0            999 V2000
   10.1679   -6.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1404   -5.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047   -7.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8315   -7.0535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8556   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323   -5.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6966   -6.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3980   -7.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   -6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5604   -5.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453   -4.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7068   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3910   -8.6797    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2548   -7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5604   -4.1725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1301   -4.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9632   -7.4833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5604   -3.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906   -4.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756   -2.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906   -3.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123   -8.2671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   -8.2671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9694   -6.6581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2548   -7.8957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <ID>
CHEBI:63684

> <NAME>
(+)-(11R,2'S)-erythro-mefloquine

> <DEFINITION>
An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown.

> <STAR>
3

> <SYNONYM>
[(11R,2'S)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol; (+)-mefloquine

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

> <FORMULA>
C17H16F6N2O

> <MASS>
378.31220

> <MONOISOTOPIC_MASS>
378.11668

> <CHARGE>
0

> <SMILES>
O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F

> <INCHI>
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/t12-,15+/m0/s1

> <INCHIKEY>
XEEQGYMUWCZPDN-SWLSCSKDSA-N

> <CAS_REGISTRY_NUMBER>
51688-68-7

> <REAXYS_REGISTRY_NUMBER>
766169

> <CHEMIDPLUS>
51688-68-7

$$$$