
 CHEMBL177621

 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.6942    1.8449    0.2761 C   0  0  0  0  0
   -2.8063    0.9020   -0.2129 C   0  0  0  0  0
   -2.6899   -0.4080    0.4596 N   0  0  0  0  0
   -1.4546   -1.0785    0.0452 C   0  0  0  0  0
   -0.2234   -0.2123    0.2005 C   0  0  0  0  0
   -0.3317    1.1912    0.2662 C   0  0  0  0  0
    0.8228    1.9789    0.3785 C   0  0  0  0  0
    2.0847    1.3828    0.4026 C   0  0  0  0  0
    2.1912   -0.0071    0.3250 C   0  0  0  0  0
    1.0486   -0.8040    0.2056 C   0  0  0  0  0
    3.8011   -0.7575    0.2754 S   0  0  0  0  0
    3.7031   -2.0165   -0.4366 O   0  0  0  0  0
    4.7593    0.2550   -0.0910 O   0  0  0  0  0
    4.0943   -1.0972    1.9055 N   0  0  0  0  0
    3.7024   -2.4206    2.4151 C   0  0  0  0  0
    3.7186   -2.3978    3.9338 C   0  0  0  0  0
    3.4276   -3.7693    4.4954 C   0  0  0  0  0
    4.5598   -4.5000    4.5925 F   0  0  0  0  0
    2.8968   -3.6722    5.7342 F   0  0  0  0  0
    2.5560   -4.4581    3.7301 F   0  0  0  0  0
   -4.1841    1.5207    0.0464 C   0  0  0  0  0
   -5.1418    0.7005   -0.4734 F   0  0  0  0  0
   -1.9010    2.1743    1.3027 H   0  0  0  0  0
   -1.6753    2.7356   -0.3643 H   0  0  0  0  0
   -2.7156    0.7434   -1.2965 H   0  0  0  0  0
   -3.4901   -0.9848    0.1930 H   0  0  0  0  0
   -1.5339   -1.3963   -1.0018 H   0  0  0  0  0
   -1.3404   -1.9789    0.6593 H   0  0  0  0  0
    0.7433    3.0624    0.4423 H   0  0  0  0  0
    2.9714    2.0082    0.4723 H   0  0  0  0  0
    1.1443   -1.8840    0.1107 H   0  0  0  0  0
    5.0055   -0.7285    2.1814 H   0  0  0  0  0
    4.3974   -3.1759    2.0329 H   0  0  0  0  0
    2.6902   -2.6622    2.0713 H   0  0  0  0  0
    2.9818   -1.6760    4.3016 H   0  0  0  0  0
    4.6973   -2.0613    4.2978 H   0  0  0  0  0
   -4.2802    2.4939   -0.4444 H   0  0  0  0  0
   -4.3877    1.6425    1.1152 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 25  1  0  0  0
  3  4  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 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 31  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL177621

>  <PubChem CID>
11394776

>  <Formula>
C13H16F4N2O2S

>  <Molecular Weight>
340.337000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(NCC2=C1C=CC(=C2)S(=O)(=O)NCCC(F)(F)F)CF

>  <Isomeric SMILES>
C1C(NCC2=C1C=CC(=C2)S(=O)(=O)NCCC(F)(F)F)CF

>  <InChI Std. ID>
InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2

>  <InChI Key>
BBUDQLKRZPRPFD-UHFFFAOYSA-N

