
 CHEMBL174274

 42 43  0  0  0  0  0  0  0  0999 V2000
    7.6919    7.5710   -5.8587 C   0  0  0  0  0
    7.6640    6.5163   -4.9052 O   0  0  0  0  0
    6.3774    5.9076   -4.8287 C   0  0  0  0  0
    6.4236    4.7637   -3.8216 C   0  0  0  0  0
    6.7329    5.2651   -2.4127 C   0  0  0  0  0
    6.7500    4.1267   -1.4867 N   0  0  0  0  0
    7.1406    4.4143    0.1243 S   0  0  0  0  0
    6.6614    5.7318    0.4778 O   0  0  0  0  0
    6.7184    3.2354    0.8503 O   0  0  0  0  0
    8.9134    4.4362    0.0925 C   0  0  0  0  0
    9.5849    5.6559   -0.0388 C   0  0  0  0  0
   10.9862    5.6915   -0.0345 C   0  0  0  0  0
   11.7036    4.4880    0.0931 C   0  0  0  0  0
   13.2134    4.5120    0.1244 C   0  0  0  0  0
   13.7962    5.8225   -0.4408 C   0  0  0  0  0
   13.1138    6.9875    0.1553 N   0  0  0  0  0
   11.7000    7.0069   -0.2390 C   0  0  0  0  0
   15.3058    5.8702   -0.1780 C   0  0  0  0  0
   15.9061    4.8336   -0.8253 F   0  0  0  0  0
   11.0187    3.2745    0.2570 C   0  0  0  0  0
    9.6240    3.2459    0.2570 C   0  0  0  0  0
    8.7035    7.9847   -5.8841 H   0  0  0  0  0
    6.9961    8.3645   -5.5701 H   0  0  0  0  0
    7.4432    7.1945   -6.8556 H   0  0  0  0  0
    6.1013    5.5133   -5.8134 H   0  0  0  0  0
    5.6330    6.6536   -4.5266 H   0  0  0  0  0
    7.1916    4.0406   -4.1218 H   0  0  0  0  0
    5.4613    4.2386   -3.8267 H   0  0  0  0  0
    5.9567    5.9734   -2.1040 H   0  0  0  0  0
    7.7026    5.7715   -2.3940 H   0  0  0  0  0
    6.0330    3.4082   -1.5763 H   0  0  0  0  0
    9.0188    6.5798   -0.1462 H   0  0  0  0  0
   13.5293    4.3761    1.1672 H   0  0  0  0  0
   13.6028    3.6667   -0.4565 H   0  0  0  0  0
   13.6490    5.8350   -1.5298 H   0  0  0  0  0
   13.5463    7.8510   -0.1694 H   0  0  0  0  0
   11.6168    7.2876   -1.2963 H   0  0  0  0  0
   11.2004    7.7834    0.3515 H   0  0  0  0  0
   15.5424    5.7887    0.8877 H   0  0  0  0  0
   15.7452    6.7957   -0.5636 H   0  0  0  0  0
   11.5714    2.3472    0.3891 H   0  0  0  0  0
    9.1028    2.3003    0.3878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL174274

>  <PubChem CID>
11772571

>  <Formula>
C14H21FN2O3S

>  <Molecular Weight>
316.391000

>  <IUPAC Name>
(3R)-3-(fluoromethyl)-N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COCCCNS(=O)(=O)C1=CC2=C(CC(NC2)CF)C=C1

>  <Isomeric SMILES>
COCCCNS(=O)(=O)C1=CC2=C(C[C@@H](NC2)CF)C=C1

>  <InChI Std. ID>
InChI=1S/C14H21FN2O3S/c1-20-6-2-5-17-21(18,19)14-4-3-11-7-13(9-15)16-10-12(11)8-14/h3-4,8,13,16-17H,2,5-7,9-10H2,1H3/t13-/m1/s1

>  <InChI Key>
DUVDGPSZMWUUNP-CYBMUJFWSA-N

