
 UNII-F52O5YF6CA

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.5782    0.4398   -1.7730 C   0  0  0  0  0
   -0.9134    0.1843   -1.5278 C   0  0  0  0  0
   -1.2059   -0.2417   -0.1480 N   0  0  0  0  0
   -0.6201    0.6723    0.8513 C   0  0  0  0  0
    0.8744    0.9084    0.6354 C   0  0  0  0  0
    1.1728    1.4386   -0.7714 C   0  0  0  0  0
    0.6412    2.8623   -1.0352 C   0  0  0  0  0
    1.2474    3.9304   -0.1323 C   0  0  0  0  0
    0.7088    5.2018   -0.4738 O   0  0  0  0  0
   -2.6647   -0.3191    0.0947 C   0  0  0  0  0
   -3.3990   -1.3767   -0.7416 C   0  0  0  0  0
   -4.8796   -1.3773   -0.4348 C   0  0  0  0  0
   -5.8811   -0.6200   -0.9443 C   0  0  0  0  0
   -7.1990   -0.7166   -0.2501 C   0  0  0  0  0
   -7.8976    0.4654    0.0663 C   0  0  0  0  0
   -9.1099    0.3948    0.7663 C   0  0  0  0  0
   -9.6226   -0.8422    1.1358 C   0  0  0  0  0
   -8.9623   -2.0182    0.8105 C   0  0  0  0  0
   -7.7576   -1.9584    0.1085 C   0  0  0  0  0
  -10.7742   -0.9008    1.8169 F   0  0  0  0  0
   -7.2749    2.0891   -0.3554 S   0  0  0  0  0
   -6.2163    1.7217   -1.7504 C   0  0  0  0  0
   -5.6434    0.4522   -1.9537 C   0  0  0  0  0
   -4.8957    0.2335   -3.1225 C   0  0  0  0  0
   -4.6040    1.2796   -4.0151 C   0  0  0  0  0
   -5.1453    2.5466   -3.7701 C   0  0  0  0  0
   -5.9596    2.7601   -2.6577 C   0  0  0  0  0
   -3.6967    1.0630   -5.2012 C   0  0  0  0  0
   -4.2943    1.3686   -6.3852 F   0  0  0  0  0
   -2.5747    1.8355   -5.1375 F   0  0  0  0  0
   -3.2531   -0.2194   -5.3231 F   0  0  0  0  0
    1.1209   -0.5122   -1.6950 H   0  0  0  0  0
    0.7256    0.7958   -2.7997 H   0  0  0  0  0
   -1.2138   -0.6027   -2.2278 H   0  0  0  0  0
   -1.4886    1.0801   -1.7897 H   0  0  0  0  0
   -1.1454    1.6356    0.8555 H   0  0  0  0  0
   -0.7484    0.2376    1.8510 H   0  0  0  0  0
    1.2578    1.5880    1.4033 H   0  0  0  0  0
    1.4090   -0.0403    0.7802 H   0  0  0  0  0
    2.2614    1.4571   -0.9103 H   0  0  0  0  0
   -0.4501    2.9086   -0.9429 H   0  0  0  0  0
    0.8463    3.1324   -2.0799 H   0  0  0  0  0
    2.3351    3.9727   -0.2381 H   0  0  0  0  0
    1.0062    3.7503    0.9186 H   0  0  0  0  0
    0.9239    5.3728   -1.4066 H   0  0  0  0  0
   -3.1218    0.6660   -0.0671 H   0  0  0  0  0
   -2.8293   -0.5714    1.1513 H   0  0  0  0  0
   -3.0000   -2.3715   -0.5110 H   0  0  0  0  0
   -3.2188   -1.2416   -1.8079 H   0  0  0  0  0
   -5.1029   -2.0554    0.3894 H   0  0  0  0  0
   -9.6593    1.2920    1.0335 H   0  0  0  0  0
   -9.3845   -2.9725    1.1079 H   0  0  0  0  0
   -7.2547   -2.8884   -0.1480 H   0  0  0  0  0
   -4.5243   -0.7650   -3.3476 H   0  0  0  0  0
   -4.9402    3.3731   -4.4496 H   0  0  0  0  0
   -6.3888    3.7479   -2.4992 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 10  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
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 53  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
UNII-F52O5YF6CA

>  <PubChem CID>
68714

>  <Formula>
C24H25F4NOS

>  <Molecular Weight>
451.524000

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

>  <XlogP>
5.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCC1CCO)CCC=C2C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCC1CCO)CCC=C2C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2

>  <InChI Key>
CCUOZZURYIZOKX-UHFFFAOYSA-N

