
 CHEMBL238916

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.9130    1.2428   -1.1383 C   0  0  0  0  0
   -0.6215    1.3983   -1.2516 C   0  0  0  0  0
   -1.2987    0.0997   -1.5024 N   0  0  0  0  0
   -0.8123   -1.0081   -0.6441 C   0  0  0  0  0
    0.7321   -1.0514   -0.5486 C   0  0  0  0  0
    1.3803    0.2276   -0.1702 N   0  0  0  0  0
    1.0704    0.5739    1.2267 C   0  0  0  0  0
    1.8107    1.8124    1.7512 C   0  0  0  0  0
    3.3399    1.7314    1.6735 C   0  0  0  0  0
    3.9671    0.6475    2.5524 C   0  0  0  0  0
    3.6079    0.8256    3.9627 N   0  0  0  0  0
    3.8947    1.9447    4.7807 C   0  0  0  0  0
    4.4547    2.9643    4.4305 O   0  0  0  0  0
    3.3749    1.6923    6.1387 C   0  0  0  0  0
    3.3512    2.5950    7.1899 C   0  0  0  0  0
    2.7614    2.1888    8.3926 C   0  0  0  0  0
    2.2084    0.9011    8.5275 C   0  0  0  0  0
    2.2388   -0.0027    7.4639 C   0  0  0  0  0
    2.8335    0.4233    6.2903 C   0  0  0  0  0
    2.9530   -0.4757    4.8078 S   0  0  0  0  0
    3.9600   -1.4974    4.9680 O   0  0  0  0  0
    1.6160   -0.7389    4.3315 O   0  0  0  0  0
   -2.6891    0.1863   -1.7220 C   0  0  0  0  0
   -3.6128   -0.7133   -1.1635 C   0  0  0  0  0
   -4.9908   -0.6026   -1.3884 C   0  0  0  0  0
   -5.4894    0.4120   -2.1961 C   0  0  0  0  0
   -4.6089    1.3116   -2.8000 C   0  0  0  0  0
   -3.2251    1.1756   -2.5669 C   0  0  0  0  0
   -5.1073    2.4189   -3.6918 C   0  0  0  0  0
   -4.7483    3.6530   -3.2380 F   0  0  0  0  0
   -4.6188    2.3327   -4.9601 F   0  0  0  0  0
   -6.4640    2.4519   -3.8170 F   0  0  0  0  0
    1.3043    0.9646   -2.1267 H   0  0  0  0  0
    1.3648    2.2176   -0.9258 H   0  0  0  0  0
   -0.7926    2.1033   -2.0709 H   0  0  0  0  0
   -1.0221    1.8527   -0.3369 H   0  0  0  0  0
   -1.2315   -0.9142    0.3654 H   0  0  0  0  0
   -1.1361   -1.9698   -1.0611 H   0  0  0  0  0
    1.0315   -1.8419    0.1510 H   0  0  0  0  0
    1.1340   -1.3585   -1.5236 H   0  0  0  0  0
    1.3429   -0.2781    1.8565 H   0  0  0  0  0
   -0.0031    0.7307    1.3814 H   0  0  0  0  0
    1.5035    1.9841    2.7901 H   0  0  0  0  0
    1.4792    2.7031    1.2051 H   0  0  0  0  0
    3.7452    2.7100    1.9565 H   0  0  0  0  0
    3.6525    1.5697    0.6352 H   0  0  0  0  0
    5.0587    0.6919    2.4637 H   0  0  0  0  0
    3.6667   -0.3433    2.1951 H   0  0  0  0  0
    3.7648    3.5936    7.0786 H   0  0  0  0  0
    2.7208    2.8797    9.2332 H   0  0  0  0  0
    1.7464    0.6115    9.4701 H   0  0  0  0  0
    1.8053   -0.9942    7.5521 H   0  0  0  0  0
   -3.2907   -1.5251   -0.5185 H   0  0  0  0  0
   -5.6707   -1.3139   -0.9255 H   0  0  0  0  0
   -6.5627    0.4907   -2.3586 H   0  0  0  0  0
   -2.5627    1.8611   -3.0909 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  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 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 56  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL238916

>  <PubChem CID>
11134444

>  <Formula>
C22H24F3N3O3S

>  <Molecular Weight>
467.507000

>  <IUPAC Name>
1,1-dioxo-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,2-benzothiazol-3-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H24F3N3O3S/c23-22(24,25)17-6-5-7-18(16-17)27-14-12-26(13-15-27)10-3-4-11-28-21(29)19-8-1-2-9-20(19)32(28,30)31/h1-2,5-9,16H,3-4,10-15H2

>  <InChI Key>
BFNRVMJMTPNWFK-UHFFFAOYSA-N

