
 CHEMBL2021539

 44 44  0  0  0  0  0  0  0  0999 V2000
    4.3784    0.6504    3.3578 C   0  0  0  0  0
    3.3842    1.4978    2.5674 C   0  0  0  0  0
    4.0806    2.4890    1.6276 C   0  0  0  0  0
    4.8976    3.4456    2.3882 N   0  0  0  0  0
    5.6575    4.3756    1.5319 C   0  0  0  0  0
    6.6197    5.1867    2.3890 C   0  0  0  0  0
    7.5362    6.0270    1.4920 C   0  0  0  0  0
    6.7786    6.8187    0.4518 C   0  0  0  0  0
    5.4270    6.5287    0.1264 C   0  0  0  0  0
    4.7211    5.3452    0.7680 C   0  0  0  0  0
    4.7433    7.3571   -0.8098 C   0  0  0  0  0
    5.4344    8.4184   -1.4183 C   0  0  0  0  0
    6.7696    8.6663   -1.1182 C   0  0  0  0  0
    7.4399    7.8758   -0.1907 C   0  0  0  0  0
    3.2865    7.1467   -1.1770 C   0  0  0  0  0
    3.0815    6.7061   -2.9379 S   0  0  0  0  0
    4.1527    5.6592   -3.2827 O   0  0  0  0  0
    1.8598    5.7748   -2.9882 O   0  0  0  0  0
    2.9076    7.8254   -4.3674 C   0  0  0  0  0
    3.6144    7.3232   -5.4438 F   0  0  0  0  0
    1.5744    7.9482   -4.7102 F   0  0  0  0  0
    3.4066    9.0722   -4.0494 F   0  0  0  0  0
    0.5678    0.5734   -3.2016 Cl  0  0  0  0  0
    3.8234   -0.0563    4.0103 H   0  0  0  0  0
    5.0190    1.2924    3.9984 H   0  0  0  0  0
    5.0205    0.0658    2.6654 H   0  0  0  0  0
    2.7295    2.0529    3.2742 H   0  0  0  0  0
    2.7449    0.8203    1.9609 H   0  0  0  0  0
    3.2868    3.0230    1.0636 H   0  0  0  0  0
    4.7169    1.9272    0.9086 H   0  0  0  0  0
    4.2904    3.9827    3.0522 H   0  0  0  0  0
    6.2786    3.7936    0.8117 H   0  0  0  0  0
    7.2527    4.5251    3.0198 H   0  0  0  0  0
    6.0300    5.8496    3.0618 H   0  0  0  0  0
    8.2783    5.3902    0.9634 H   0  0  0  0  0
    8.0903    6.7150    2.1675 H   0  0  0  0  0
    3.9460    5.7596    1.4477 H   0  0  0  0  0
    4.2352    4.7408   -0.0258 H   0  0  0  0  0
    4.9323    9.0584   -2.1278 H   0  0  0  0  0
    7.2863    9.4884   -1.5980 H   0  0  0  0  0
    8.4725    8.0964    0.0467 H   0  0  0  0  0
    2.7138    8.0743   -0.9668 H   0  0  0  0  0
    2.7903    6.3557   -0.5839 H   0  0  0  0  0
    1.0368    1.6178   -3.9642 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>
CHEMBL2021539

>  <PubChem CID>
70691865

>  <Formula>
C15H21ClF3NO2S

>  <Molecular Weight>
371.843000

>  <IUPAC Name>
(2R)-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-;/m1./s1

>  <InChI Key>
BVTJSHGCLHKRMV-BTQNPOSSSA-N

