
 CHEMBL2021524

 44 44  0  0  0  0  0  0  0  0999 V2000
    6.1129   -2.0603   -0.2516 C   0  0  0  0  0
    5.0813   -0.9338   -0.2331 C   0  0  0  0  0
    5.7524    0.4156    0.0318 C   0  0  0  0  0
    4.7472    1.4883    0.0793 N   0  0  0  0  0
    5.3423    2.8386    0.1240 C   0  0  0  0  0
    6.1089    3.1099    1.4201 C   0  0  0  0  0
    6.8391    4.4508    1.3058 C   0  0  0  0  0
    5.9541    5.5715    0.8222 C   0  0  0  0  0
    4.6859    5.3268    0.2278 C   0  0  0  0  0
    4.2231    3.8953   -0.0198 C   0  0  0  0  0
    3.8646    6.4349   -0.1301 C   0  0  0  0  0
    4.3466    7.7411    0.0710 C   0  0  0  0  0
    5.6097    7.9610    0.6118 C   0  0  0  0  0
    6.4072    6.8869    0.9862 C   0  0  0  0  0
    2.4763    6.2678   -0.7155 C   0  0  0  0  0
    2.3735    6.9311   -2.4120 S   0  0  0  0  0
    0.9075    6.7590   -2.8403 O   0  0  0  0  0
    2.3999    8.4659   -2.3444 O   0  0  0  0  0
    3.3925    6.3999   -3.8236 C   0  0  0  0  0
    2.5842    5.9467   -4.8494 F   0  0  0  0  0
    4.1632    7.4554   -4.2725 F   0  0  0  0  0
    4.2247    5.3744   -3.4189 F   0  0  0  0  0
    0.3583   -3.3671   -0.7021 Cl  0  0  0  0  0
    5.6068   -3.0297   -0.4422 H   0  0  0  0  0
    6.6347   -2.1207    0.7279 H   0  0  0  0  0
    6.8638   -1.8861   -1.0515 H   0  0  0  0  0
    4.3379   -1.1443    0.5663 H   0  0  0  0  0
    4.5552   -0.9020   -1.2117 H   0  0  0  0  0
    6.4850    0.6154   -0.7818 H   0  0  0  0  0
    6.2895    0.3467    1.0011 H   0  0  0  0  0
    4.1135    1.3421    0.9007 H   0  0  0  0  0
    6.0511    2.9517   -0.7293 H   0  0  0  0  0
    6.8808    2.3449    1.6359 H   0  0  0  0  0
    5.3871    3.1261    2.2674 H   0  0  0  0  0
    7.7041    4.3766    0.6111 H   0  0  0  0  0
    7.2291    4.6819    2.3213 H   0  0  0  0  0
    3.3892    3.6919    0.6866 H   0  0  0  0  0
    3.8466    3.7882   -1.0603 H   0  0  0  0  0
    3.7384    8.5958   -0.1905 H   0  0  0  0  0
    5.9662    8.9725    0.7571 H   0  0  0  0  0
    7.3785    7.0767    1.4278 H   0  0  0  0  0
    1.7476    6.8019   -0.0698 H   0  0  0  0  0
    2.1356    5.2166   -0.7572 H   0  0  0  0  0
   -0.3852   -2.2877   -1.1201 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2021524

>  <PubChem CID>
70683413

>  <Formula>
C15H21ClF3NO2S

>  <Molecular Weight>
371.843000

>  <IUPAC Name>
(2S)-N-propyl-8-(trifluoromethylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCNC1CCC2=C(C1)C(=CC=C2)CS(=O)(=O)C(F)(F)F.Cl

>  <Isomeric SMILES>
CCCN[C@H]1CCC2=C(C1)C(=CC=C2)CS(=O)(=O)C(F)(F)F.Cl

>  <InChI Std. ID>
InChI=1S/C15H20F3NO2S.ClH/c1-2-8-19-13-7-6-11-4-3-5-12(14(11)9-13)10-22(20,21)15(16,17)18;/h3-5,13,19H,2,6-10H2,1H3;1H/t13-;/m0./s1

>  <InChI Key>
BVTJSHGCLHKRMV-ZOWNYOTGSA-N

