
 CHEMBL177936

 42 43  0  0  0  0  0  0  0  0999 V2000
    9.7240    4.9751    6.9677 C   0  0  0  0  0
    8.7171    5.2962    6.0167 O   0  0  0  0  0
    8.4615    6.7016    5.9862 C   0  0  0  0  0
    7.4106    7.0136    4.9258 C   0  0  0  0  0
    7.9261    6.8272    3.4983 C   0  0  0  0  0
    8.0975    5.4152    3.1946 N   0  0  0  0  0
    8.6718    4.8983    1.7252 S   0  0  0  0  0
    8.4812    3.4680    1.6788 O   0  0  0  0  0
    8.1351    5.7725    0.7038 O   0  0  0  0  0
   10.4235    5.1815    1.8383 C   0  0  0  0  0
   11.0562    6.0520    0.9448 C   0  0  0  0  0
   12.4538    6.1891    0.9691 C   0  0  0  0  0
   13.2067    5.4242    1.8822 C   0  0  0  0  0
   14.7122    5.5526    1.9112 C   0  0  0  0  0
   15.2716    6.1768    0.6220 C   0  0  0  0  0
   14.5229    7.4078    0.2985 N   0  0  0  0  0
   13.1359    7.0797   -0.0476 C   0  0  0  0  0
   16.7667    6.4771    0.7745 C   0  0  0  0  0
   17.2468    6.9458   -0.4127 F   0  0  0  0  0
   12.5571    4.5725    2.7875 C   0  0  0  0  0
   11.1690    4.4426    2.7618 C   0  0  0  0  0
    9.8768    3.8918    6.9565 H   0  0  0  0  0
    9.4137    5.2745    7.9735 H   0  0  0  0  0
   10.6680    5.4628    6.7035 H   0  0  0  0  0
    9.3903    7.2464    5.7764 H   0  0  0  0  0
    8.0867    7.0140    6.9686 H   0  0  0  0  0
    7.0964    8.0580    5.0457 H   0  0  0  0  0
    6.5293    6.3815    5.0849 H   0  0  0  0  0
    8.8630    7.3705    3.3523 H   0  0  0  0  0
    7.1775    7.2394    2.8088 H   0  0  0  0  0
    7.8992    4.7079    3.9088 H   0  0  0  0  0
   10.4688    6.6032    0.2115 H   0  0  0  0  0
   14.9838    6.1673    2.7804 H   0  0  0  0  0
   15.1610    4.5607    2.0502 H   0  0  0  0  0
   15.1621    5.4734   -0.2160 H   0  0  0  0  0
   14.9675    7.8600   -0.5032 H   0  0  0  0  0
   13.1060    6.5830   -1.0248 H   0  0  0  0  0
   12.5801    8.0197   -0.1328 H   0  0  0  0  0
   17.3294    5.5716    1.0238 H   0  0  0  0  0
   16.9600    7.2348    1.5396 H   0  0  0  0  0
   13.1343    3.9890    3.5024 H   0  0  0  0  0
   10.6751    3.7520    3.4410 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>
CHEMBL177936

>  <PubChem CID>
11325652

>  <Formula>
C14H21FN2O3S

>  <Molecular Weight>
316.391000

>  <IUPAC Name>
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(CC(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

>  <InChI Key>
DUVDGPSZMWUUNP-UHFFFAOYSA-N

