
 CHEMBL495250

 60 62  0  0  0  0  0  0  0  0999 V2000
    4.2978   -2.3018   -1.2703 C   0  0  0  0  0
    3.3142   -1.8871   -2.3669 C   0  0  0  0  0
    3.8599   -0.5962   -3.0194 C   0  0  0  0  0
    2.9283    0.0550   -4.0508 C   0  0  0  0  0
    2.6448   -0.7579   -5.2514 N   0  0  0  0  0
    3.8473   -0.9119   -6.1142 C   0  0  0  0  0
    3.5620   -1.6900   -7.4255 C   0  0  0  0  0
    2.4425   -1.0890   -8.1957 N   0  0  0  0  0
    1.2555   -0.8075   -7.3581 C   0  0  0  0  0
    1.6233   -0.0516   -6.0675 C   0  0  0  0  0
    2.2117   -1.6607   -9.4650 C   0  0  0  0  0
    3.2742   -1.9440  -10.3405 C   0  0  0  0  0
    3.0696   -2.5096  -11.6059 C   0  0  0  0  0
    1.7821   -2.7894  -12.0480 C   0  0  0  0  0
    0.6913   -2.4925  -11.2294 C   0  0  0  0  0
    0.9216   -1.9290   -9.9572 C   0  0  0  0  0
   -0.7241   -2.7556  -11.6743 C   0  0  0  0  0
   -1.3880   -3.5933  -10.8285 F   0  0  0  0  0
   -1.4726   -1.6180  -11.7284 F   0  0  0  0  0
   -0.8175   -3.3221  -12.9092 F   0  0  0  0  0
    3.2253   -2.9330   -3.4084 N   0  0  0  0  0
    2.4811   -4.4151   -3.1144 S   0  0  0  0  0
    2.8189   -5.2654   -4.2375 O   0  0  0  0  0
    2.7338   -4.8352   -1.7562 O   0  0  0  0  0
    0.7436   -4.0528   -3.2565 C   0  0  0  0  0
    0.1197   -4.1712   -4.5035 C   0  0  0  0  0
   -1.2708   -4.0412   -4.6044 C   0  0  0  0  0
   -2.0361   -3.8027   -3.4619 C   0  0  0  0  0
   -1.4027   -3.6965   -2.2185 C   0  0  0  0  0
   -0.0154   -3.8216   -2.1086 C   0  0  0  0  0
   -3.3995   -3.7009   -3.4184 O   0  0  0  0  0
   -4.0664   -3.4923   -4.6572 C   0  0  0  0  0
    3.8879   -3.0811   -0.6246 H   0  0  0  0  0
    4.5410   -1.4562   -0.6176 H   0  0  0  0  0
    5.2340   -2.6789   -1.6978 H   0  0  0  0  0
    2.3247   -1.6857   -1.9436 H   0  0  0  0  0
    4.8437   -0.7849   -3.4666 H   0  0  0  0  0
    4.0283    0.1482   -2.2294 H   0  0  0  0  0
    3.3520    1.0261   -4.3399 H   0  0  0  0  0
    1.9814    0.2688   -3.5376 H   0  0  0  0  0
    4.6270   -1.4618   -5.5763 H   0  0  0  0  0
    4.2612    0.0733   -6.3686 H   0  0  0  0  0
    4.4956   -1.6819   -7.9966 H   0  0  0  0  0
    3.3215   -2.7337   -7.1851 H   0  0  0  0  0
    0.5496   -0.1709   -7.9053 H   0  0  0  0  0
    0.7526   -1.7459   -7.0908 H   0  0  0  0  0
    1.9780    0.9542   -6.3338 H   0  0  0  0  0
    0.7067    0.0722   -5.4781 H   0  0  0  0  0
    4.2977   -1.7054  -10.0664 H   0  0  0  0  0
    3.9227   -2.7204  -12.2464 H   0  0  0  0  0
    1.6347   -3.2272  -13.0335 H   0  0  0  0  0
    0.0420   -1.7177   -9.3546 H   0  0  0  0  0
    2.8887   -2.5408   -4.2993 H   0  0  0  0  0
    0.7002   -4.4076   -5.3930 H   0  0  0  0  0
   -1.7262   -4.1761   -5.5798 H   0  0  0  0  0
   -2.0019   -3.5379   -1.3244 H   0  0  0  0  0
    0.4530   -3.7757   -1.1277 H   0  0  0  0  0
   -3.9455   -4.3462   -5.3313 H   0  0  0  0  0
   -3.7266   -2.5642   -5.1284 H   0  0  0  0  0
   -5.1356   -3.3900   -4.4467 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 21  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
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 15 16  2  0  0  0
 15 17  1  0  0  0
 16 52  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL495250

>  <PubChem CID>
42635388

>  <Formula>
C22H28F3N3O3S

>  <Molecular Weight>
471.539000

>  <IUPAC Name>
4-methoxy-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzenesulfonamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(CCN1CCN(CC1)C2=CC=CC(=C2)C(F)(F)F)NS(=O)(=O)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC(CCN1CCN(CC1)C2=CC=CC(=C2)C(F)(F)F)NS(=O)(=O)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C22H28F3N3O3S/c1-17(26-32(29,30)21-8-6-20(31-2)7-9-21)10-11-27-12-14-28(15-13-27)19-5-3-4-18(16-19)22(23,24)25/h3-9,16-17,26H,10-15H2,1-2H3

>  <InChI Key>
ARWQQHFFCBOLCO-UHFFFAOYSA-N

