
 CHEMBL554220

 42 42  0  0  0  0  0  0  0  0999 V2000
    2.1704   -0.3665   -2.9747 C   0  0  0  0  0
    2.9566   -0.1411   -1.6855 C   0  0  0  0  0
    3.5415    1.2737   -1.6366 C   0  0  0  0  0
    4.2842    1.4750   -0.3829 N   0  0  0  0  0
    4.8862    2.8210   -0.2934 C   0  0  0  0  0
    5.8587    2.8902    0.8857 C   0  0  0  0  0
    6.6125    4.2284    0.8706 C   0  0  0  0  0
    5.7026    5.4189    0.6788 C   0  0  0  0  0
    4.3618    5.2640    0.2603 C   0  0  0  0  0
    3.7982    3.9056   -0.0875 C   0  0  0  0  0
    3.5342    6.3939    0.1418 C   0  0  0  0  0
    4.0455    7.6834    0.3907 C   0  0  0  0  0
    5.3823    7.8234    0.7766 C   0  0  0  0  0
    6.2042    6.7047    0.9210 C   0  0  0  0  0
    3.2958    8.8074    0.2577 O   0  0  0  0  0
    1.6716    8.8870   -0.2539 S   0  0  0  0  0
    1.5367   10.3209   -0.7861 O   0  0  0  0  0
    1.5839    8.0898   -1.5642 O   0  0  0  0  0
    0.3420    8.5225    0.9331 C   0  0  0  0  0
   -0.5419    9.5834    0.9823 F   0  0  0  0  0
   -0.3295    7.3799    0.5469 F   0  0  0  0  0
    0.8900    8.3287    2.1857 F   0  0  0  0  0
    0.3988    2.7780    1.7565 Cl  0  0  0  0  0
    1.7525   -1.3949   -2.9821 H   0  0  0  0  0
    2.8334   -0.2447   -3.8576 H   0  0  0  0  0
    1.3310    0.3584   -3.0471 H   0  0  0  0  0
    3.7769   -0.8895   -1.6294 H   0  0  0  0  0
    2.2783   -0.2888   -0.8174 H   0  0  0  0  0
    2.6944    1.9860   -1.7035 H   0  0  0  0  0
    4.2169    1.4241   -2.5096 H   0  0  0  0  0
    5.0573    0.7678   -0.3667 H   0  0  0  0  0
    5.4750    3.0320   -1.2168 H   0  0  0  0  0
    6.6100    2.0716    0.8481 H   0  0  0  0  0
    5.2789    2.7840    1.8304 H   0  0  0  0  0
    7.3656    4.2484    0.0529 H   0  0  0  0  0
    7.1509    4.3050    1.8405 H   0  0  0  0  0
    3.0917    3.6181    0.7199 H   0  0  0  0  0
    3.2316    3.9981   -1.0367 H   0  0  0  0  0
    2.5078    6.2569   -0.1651 H   0  0  0  0  0
    5.7867    8.8092    0.9685 H   0  0  0  0  0
    7.2332    6.8377    1.2313 H   0  0  0  0  0
   -0.1045    2.3930    0.5358 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 39  1  0  0  0
 12 13  1  0  0  0
 12 15  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
 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 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL554220

>  <PubChem CID>
45259663

>  <Formula>
C14H19ClF3NO3S

>  <Molecular Weight>
373.815000

>  <IUPAC Name>
[(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C14H18F3NO3S.ClH/c1-2-7-18-12-5-3-10-4-6-13(9-11(10)8-12)21-22(19,20)14(15,16)17;/h4,6,9,12,18H,2-3,5,7-8H2,1H3;1H/t12-;/m1./s1

>  <InChI Key>
XDVTUCPWTBAABN-UTONKHPSSA-N

