
 CHEMBL482369

 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.3565    0.1997    1.6041 C   0  0  0  0  0
   -0.1768    0.2499    0.6071 C   0  0  0  0  0
   -0.5496   -0.2096   -0.8237 C   0  0  0  0  0
   -1.6003    0.8262   -1.2726 C   0  0  0  0  0
   -1.0973    2.1282   -0.6267 C   0  0  0  0  0
    0.2111    1.6850    0.1011 C   0  0  0  0  0
    1.2369    1.4154   -1.0535 C   0  0  0  0  0
    0.7347    0.0714   -1.6361 C   0  0  0  0  0
    2.6300    1.3308   -0.6282 N   0  0  0  0  0
    0.6630    2.6482    1.1989 C   0  0  0  0  0
    1.1178    4.2813    0.6010 S   0  0  0  0  0
    2.2922    4.1682   -0.2366 O   0  0  0  0  0
   -0.0745    4.9456    0.1227 O   0  0  0  0  0
    1.5977    5.0766    2.0062 N   0  0  0  0  0
    2.8448    4.6127    2.6751 C   0  0  0  0  0
    3.3798    5.7017    3.6219 C   0  0  0  0  0
    2.3433    6.1483    4.5918 N   0  0  0  0  0
    1.0702    6.5402    3.9442 C   0  0  0  0  0
    0.5532    5.4314    3.0026 C   0  0  0  0  0
    2.8674    7.0438    5.5436 C   0  0  0  0  0
    4.2116    7.1627    5.6498 N   0  0  0  0  0
    4.7427    7.9941    6.5777 C   0  0  0  0  0
    3.9933    8.7525    7.4540 C   0  0  0  0  0
    2.6099    8.6273    7.3630 C   0  0  0  0  0
    2.0495    7.7625    6.4168 C   0  0  0  0  0
    4.6464    9.6575    8.4486 C   0  0  0  0  0
    4.3350   10.9670    8.2432 F   0  0  0  0  0
    4.2718    9.3830    9.7289 F   0  0  0  0  0
    6.0067    9.5927    8.4379 F   0  0  0  0  0
    0.9449   -0.5841    1.2563 C   0  0  0  0  0
   -2.2266    0.7914    1.3133 H   0  0  0  0  0
   -1.0460    0.5649    2.5897 H   0  0  0  0  0
   -1.7057   -0.8322    1.7276 H   0  0  0  0  0
   -0.8968   -1.2416   -0.9134 H   0  0  0  0  0
   -1.6638    0.9123   -2.3625 H   0  0  0  0  0
   -2.5997    0.5708   -0.9052 H   0  0  0  0  0
   -1.8415    2.5341    0.0669 H   0  0  0  0  0
   -0.9188    2.8944   -1.3889 H   0  0  0  0  0
    1.1738    2.1878   -1.8298 H   0  0  0  0  0
    1.4600   -0.7403   -1.5087 H   0  0  0  0  0
    0.5380    0.1525   -2.7111 H   0  0  0  0  0
    3.1911    0.9597   -1.3967 H   0  0  0  0  0
    2.9795    2.2925   -0.5112 H   0  0  0  0  0
    1.5336    2.2472    1.7251 H   0  0  0  0  0
   -0.1413    2.7966    1.9266 H   0  0  0  0  0
    3.6184    4.3882    1.9342 H   0  0  0  0  0
    2.6351    3.7000    3.2443 H   0  0  0  0  0
    4.2459    5.2728    4.1415 H   0  0  0  0  0
    3.7195    6.5593    3.0250 H   0  0  0  0  0
    0.2815    6.7090    4.6840 H   0  0  0  0  0
    1.2147    7.4679    3.3757 H   0  0  0  0  0
    0.2900    4.5417    3.5866 H   0  0  0  0  0
   -0.3501    5.7962    2.5043 H   0  0  0  0  0
    5.8304    8.0199    6.5850 H   0  0  0  0  0
    1.9593    9.1896    8.0296 H   0  0  0  0  0
    0.9715    7.6626    6.3980 H   0  0  0  0  0
    1.8498   -0.6868    0.6577 H   0  0  0  0  0
    0.5928   -1.6049    1.4488 H   0  0  0  0  0
    1.2442   -0.1520    2.2177 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
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 26 29  1  0  0  0
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 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL482369

>  <PubChem CID>
44570140

>  <Formula>
C20H29F3N4O2S

>  <Molecular Weight>
446.533000

>  <IUPAC Name>
(1R,4S)-7,7-dimethyl-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-3-amine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)N)CS(=O)(=O)N3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1(C(C2)N)CS(=O)(=O)N3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C20H29F3N4O2S/c1-18(2)14-5-6-19(18,16(24)11-14)13-30(28,29)27-9-7-26(8-10-27)17-4-3-15(12-25-17)20(21,22)23/h3-4,12,14,16H,5-11,13,24H2,1-2H3/t14-,16?,19-/m1/s1

>  <InChI Key>
AAZFQYDIHLHKGW-WDOBJEIGSA-N

