
 Teflutixol

 57 60  0  0  0  0  0  0  0  0999 V2000
   -1.5296    0.2303    1.8283 C   0  0  0  0  0
   -1.4728   -0.5742    0.5016 C   0  0  0  0  0
   -1.2982    0.2546   -0.7111 N   0  0  0  0  0
   -0.2633    1.2954   -0.5088 C   0  0  0  0  0
   -0.3733    2.0502    0.8353 C   0  0  0  0  0
   -0.4024    1.1734    2.0228 N   0  0  0  0  0
    0.8467    0.4257    2.2513 C   0  0  0  0  0
    2.1219    1.2629    2.4087 C   0  0  0  0  0
    2.0894    2.2276    3.5990 C   0  0  0  0  0
    3.3718    3.0856    3.7681 C   0  0  0  0  0
    3.5684    4.0475    2.6067 C   0  0  0  0  0
    4.4523    3.7787    1.5466 C   0  0  0  0  0
    4.5375    4.6693    0.4698 C   0  0  0  0  0
    3.7619    5.8215    0.4551 C   0  0  0  0  0
    2.8933    6.1107    1.4966 C   0  0  0  0  0
    2.7936    5.2254    2.5672 C   0  0  0  0  0
    3.8506    6.6624   -0.5832 F   0  0  0  0  0
    5.4646    2.3184    1.4868 S   0  0  0  0  0
    5.5455    1.8522    3.1989 C   0  0  0  0  0
    4.5895    2.2527    4.1430 C   0  0  0  0  0
    4.7461    1.8447    5.4849 C   0  0  0  0  0
    5.8330    1.0546    5.8922 C   0  0  0  0  0
    6.7623    0.6470    4.9302 C   0  0  0  0  0
    6.6177    1.0405    3.5987 C   0  0  0  0  0
    6.0096    0.6424    7.3327 C   0  0  0  0  0
    5.9497   -0.7080    7.4993 F   0  0  0  0  0
    7.2130    1.0283    7.8419 F   0  0  0  0  0
    5.0687    1.1628    8.1689 F   0  0  0  0  0
   -0.9233   -0.5643   -1.8909 C   0  0  0  0  0
   -1.9672   -1.6241   -2.2685 C   0  0  0  0  0
   -3.2440   -1.0206   -2.4349 O   0  0  0  0  0
   -2.4669    0.8025    1.8550 H   0  0  0  0  0
   -1.5868   -0.4644    2.6756 H   0  0  0  0  0
   -2.4141   -1.1294    0.4224 H   0  0  0  0  0
   -0.6706   -1.3197    0.5714 H   0  0  0  0  0
    0.7405    0.8580   -0.5789 H   0  0  0  0  0
   -0.3460    2.0329   -1.3183 H   0  0  0  0  0
    0.4308    2.7895    0.9142 H   0  0  0  0  0
   -1.2970    2.6467    0.8263 H   0  0  0  0  0
    1.0392   -0.2899    1.4432 H   0  0  0  0  0
    0.7284   -0.1701    3.1652 H   0  0  0  0  0
    2.3166    1.8014    1.4769 H   0  0  0  0  0
    2.9517    0.5595    2.5381 H   0  0  0  0  0
    1.9192    1.6465    4.5152 H   0  0  0  0  0
    1.2262    2.8971    3.4968 H   0  0  0  0  0
    3.1972    3.7326    4.6412 H   0  0  0  0  0
    5.2034    4.4781   -0.3669 H   0  0  0  0  0
    2.2965    7.0165    1.4645 H   0  0  0  0  0
    2.0982    5.4520    3.3737 H   0  0  0  0  0
    4.0083    2.1553    6.2275 H   0  0  0  0  0
    7.6098    0.0244    5.2136 H   0  0  0  0  0
    7.3594    0.7129    2.8699 H   0  0  0  0  0
    0.0491   -1.0523   -1.7398 H   0  0  0  0  0
   -0.8232    0.1134   -2.7490 H   0  0  0  0  0
   -2.0450   -2.4051   -1.5041 H   0  0  0  0  0
   -1.6885   -2.1094   -3.2119 H   0  0  0  0  0
   -3.2644   -0.2823   -1.7939 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 29  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  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
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 46  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
Teflutixol

>  <PubChem CID>
68751

>  <Formula>
C23H26F4N2OS

>  <Molecular Weight>
454.528000

>  <IUPAC Name>
2-[4-[3-[6-fluoro-2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethanol

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CCCC2C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F)CCO

>  <Isomeric SMILES>
C1CN(CCN1CCCC2C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F)CCO

>  <InChI Std. ID>
InChI=1S/C23H26F4N2OS/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17/h3-6,14-15,18,30H,1-2,7-13H2

>  <InChI Key>
BJWAPFORUPUXRJ-UHFFFAOYSA-N

