
 CHEMBL3596458

 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.7304   -0.9233   -0.3228 C   0  0  0  0  0
   -2.1503   -1.1261    0.2110 C   0  0  0  0  0
   -2.1465   -1.9506    1.4204 N   0  0  0  0  0
   -1.3343   -1.3429    2.4729 C   0  0  0  0  0
    0.1063   -1.1418    2.0021 C   0  0  0  0  0
    0.2020   -0.2494    0.7263 C   0  0  0  0  0
    1.6758   -0.3083    0.2292 C   0  0  0  0  0
    1.8267    0.2917   -1.0623 O   0  0  0  0  0
    3.1931    0.2861   -1.4793 C   0  0  0  0  0
    3.3594    1.0219   -2.7881 C   0  0  0  0  0
    2.3456    1.0386   -3.7543 C   0  0  0  0  0
    2.5275    1.6994   -4.9778 C   0  0  0  0  0
    3.7560    2.3320   -5.2380 C   0  0  0  0  0
    4.8001    2.3141   -4.3011 C   0  0  0  0  0
    4.5797    1.6560   -3.0784 C   0  0  0  0  0
    6.0981    2.9752   -4.5370 C   0  0  0  0  0
    6.8889    3.4170   -3.5757 N   0  0  0  0  0
    8.0229    3.9914   -4.1145 C   0  0  0  0  0
    8.1118    3.9557   -5.4875 C   0  0  0  0  0
    6.7276    3.1865   -6.1316 S   0  0  0  0  0
    1.4314    1.7462   -6.0123 C   0  0  0  0  0
    1.0639    3.0212   -6.3226 F   0  0  0  0  0
    1.8076    1.1726   -7.1901 F   0  0  0  0  0
    0.2877    1.1092   -5.6368 F   0  0  0  0  0
   -0.1446    1.2394    0.9912 C   0  0  0  0  0
    0.0685    1.8441    2.2441 C   0  0  0  0  0
   -0.2187    3.1957    2.4638 C   0  0  0  0  0
   -0.7139    3.9844    1.4319 C   0  0  0  0  0
   -0.9095    3.4224    0.1771 C   0  0  0  0  0
   -0.6194    2.0716   -0.0412 C   0  0  0  0  0
   -0.3192   -1.9091   -0.5853 H   0  0  0  0  0
   -0.7719   -0.3738   -1.2676 H   0  0  0  0  0
   -2.7463   -1.6369   -0.5527 H   0  0  0  0  0
   -2.6415   -0.1667    0.4064 H   0  0  0  0  0
   -3.1049   -2.0559    1.7547 H   0  0  0  0  0
   -1.7817   -0.4000    2.8048 H   0  0  0  0  0
   -1.3324   -2.0136    3.3390 H   0  0  0  0  0
    0.7191   -0.7586    2.8245 H   0  0  0  0  0
    0.5274   -2.1336    1.7782 H   0  0  0  0  0
    2.0031   -1.3534    0.1536 H   0  0  0  0  0
    2.3351    0.1998    0.9454 H   0  0  0  0  0
    3.5302   -0.7490   -1.6095 H   0  0  0  0  0
    3.8031    0.7711   -0.7081 H   0  0  0  0  0
    1.3987    0.5408   -3.5430 H   0  0  0  0  0
    3.8753    2.8547   -6.1867 H   0  0  0  0  0
    5.3793    1.6413   -2.3375 H   0  0  0  0  0
    8.7639    4.4244   -3.4519 H   0  0  0  0  0
    8.9011    4.3330   -6.1219 H   0  0  0  0  0
    0.4756    1.2875    3.0819 H   0  0  0  0  0
   -0.0438    3.6346    3.4434 H   0  0  0  0  0
   -0.9306    5.0355    1.6003 H   0  0  0  0  0
   -1.2744    4.0353   -0.6430 H   0  0  0  0  0
   -0.7489    1.6939   -1.0521 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596458

>  <PubChem CID>
24785191

>  <Formula>
C23H23F3N2OS

>  <Molecular Weight>
432.505000

>  <IUPAC Name>
2-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-1,3-thiazole

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=NC=CS3)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=NC=CS3)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H23F3N2OS/c24-23(25,26)20-13-17(12-18(14-20)21-28-10-11-30-21)15-29-16-22(6-8-27-9-7-22)19-4-2-1-3-5-19/h1-5,10-14,27H,6-9,15-16H2

>  <InChI Key>
SXLSEEFJRQZZLR-UHFFFAOYSA-N

