
 CHEMBL2021525

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.6462   -0.2329   -2.8565 C   0  0  0  0  0
    2.3731    0.0059   -1.5417 C   0  0  0  0  0
    3.1305    1.3346   -1.5582 C   0  0  0  0  0
    3.8138    1.5239   -0.2760 N   0  0  0  0  0
    4.5737    2.7865   -0.2219 C   0  0  0  0  0
    5.4997    2.7563    0.9967 C   0  0  0  0  0
    6.4064    3.9874    1.0115 C   0  0  0  0  0
    5.6975    5.3007    0.7540 C   0  0  0  0  0
    4.3885    5.2956    0.2238 C   0  0  0  0  0
    3.6521    4.0122   -0.0932 C   0  0  0  0  0
    3.7135    6.5064    0.0063 C   0  0  0  0  0
    4.3334    7.7201    0.2699 C   0  0  0  0  0
    5.6388    7.7375    0.7474 C   0  0  0  0  0
    6.3428    6.5412    0.9856 C   0  0  0  0  0
    7.7761    6.6534    1.4569 C   0  0  0  0  0
    8.8629    6.9086    0.0582 S   0  0  0  0  0
    8.8156    5.7161   -0.7770 O   0  0  0  0  0
    8.5537    8.2099   -0.5211 O   0  0  0  0  0
   10.4683    6.9920    0.9027 C   0  0  0  0  0
   11.3299    6.0164    0.4996 F   0  0  0  0  0
   11.1088    8.1786    0.7069 F   0  0  0  0  0
   10.3463    6.8497    2.2555 F   0  0  0  0  0
    1.0941   -1.1776   -2.8187 H   0  0  0  0  0
    2.3529   -0.2855   -3.6911 H   0  0  0  0  0
    0.9308    0.5702   -3.0620 H   0  0  0  0  0
    3.0661   -0.8245   -1.3613 H   0  0  0  0  0
    1.6417    0.0023   -0.7245 H   0  0  0  0  0
    2.4158    2.1438   -1.7403 H   0  0  0  0  0
    3.8590    1.3315   -2.3777 H   0  0  0  0  0
    4.4511    0.7405   -0.1292 H   0  0  0  0  0
    5.1973    2.8778   -1.1220 H   0  0  0  0  0
    6.1279    1.8566    0.9928 H   0  0  0  0  0
    4.9062    2.7242    1.9208 H   0  0  0  0  0
    7.1840    3.8603    0.2499 H   0  0  0  0  0
    6.8940    4.0134    1.9922 H   0  0  0  0  0
    2.9135    3.8460    0.7025 H   0  0  0  0  0
    3.1010    4.1497   -1.0315 H   0  0  0  0  0
    2.6967    6.5040   -0.3814 H   0  0  0  0  0
    3.8069    8.6528    0.0857 H   0  0  0  0  0
    6.1140    8.7032    0.9147 H   0  0  0  0  0
    8.1133    5.7630    1.9904 H   0  0  0  0  0
    7.8881    7.5103    2.1301 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  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 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  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 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  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
M  END

>  <Chemical Name>
CHEMBL2021525

>  <PubChem CID>
70691861

>  <Formula>
C15H20F3NO2S

>  <Molecular Weight>
335.385000

>  <IUPAC Name>
(2R)-N-propyl-5-(trifluoromethylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCNC1CCC2=C(C1)C=CC=C2CS(=O)(=O)C(F)(F)F

>  <Isomeric SMILES>
CCCN[C@@H]1CCC2=C(C1)C=CC=C2CS(=O)(=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C15H20F3NO2S/c1-2-8-19-13-6-7-14-11(9-13)4-3-5-12(14)10-22(20,21)15(16,17)18/h3-5,13,19H,2,6-10H2,1H3/t13-/m1/s1

>  <InChI Key>
NNGXRRFVMCSLCM-CYBMUJFWSA-N

