
 CHEMBL1224701

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.6900    1.7200    0.0125 C   0  0  0  0  0
    0.0550    0.6519    0.8556 C   0  0  0  0  0
    1.2224    0.2983   -0.0059 C   0  0  0  0  0
    0.7012   -0.6658   -1.0461 C   0  0  0  0  0
   -0.5459   -1.1942   -0.4524 N   0  0  0  0  0
   -1.1282   -0.1203    0.3722 C   0  0  0  0  0
    2.5796    0.0063    0.5932 C   0  0  0  0  0
    3.7309    0.6749    0.1434 C   0  0  0  0  0
    4.9967    0.3757    0.6568 C   0  0  0  0  0
    5.1379   -0.6228    1.6148 C   0  0  0  0  0
    4.0155   -1.2889    2.0961 C   0  0  0  0  0
    2.7507   -0.9709    1.5904 C   0  0  0  0  0
    6.4295   -0.9554    2.1002 N   0  0  0  0  0
    7.1571    0.0254    3.2646 S   0  0  0  0  0
    8.3962   -0.6260    3.6283 O   0  0  0  0  0
    7.1297    1.4019    2.8222 O   0  0  0  0  0
    6.0618   -0.1395    4.6580 C   0  0  0  0  0
    5.1984    0.9022    4.9932 C   0  0  0  0  0
    4.3322    0.7460    6.0755 C   0  0  0  0  0
    4.3152   -0.4433    6.8124 C   0  0  0  0  0
    5.2277   -1.4566    6.5113 C   0  0  0  0  0
    6.1032   -1.3072    5.4299 C   0  0  0  0  0
    3.3821   -0.4834    7.8072 O   0  0  0  0  0
    2.8612   -1.7578    8.1518 C   0  0  0  0  0
    3.6320   -2.3384    9.0955 F   0  0  0  0  0
    1.6193   -1.5924    8.6573 F   0  0  0  0  0
    2.7665   -2.5824    7.0845 F   0  0  0  0  0
    0.1554    2.0818   -0.8590 H   0  0  0  0  0
    1.2608    2.4878    0.5226 H   0  0  0  0  0
    0.1556    0.6948    1.9296 H   0  0  0  0  0
    1.3935   -1.4866   -1.2607 H   0  0  0  0  0
    0.4802   -0.1508   -1.9876 H   0  0  0  0  0
   -0.2779   -1.9493    0.1780 H   0  0  0  0  0
   -1.7048   -0.5447    1.1997 H   0  0  0  0  0
   -1.7946    0.5041   -0.2322 H   0  0  0  0  0
    3.6431    1.4369   -0.6288 H   0  0  0  0  0
    5.8683    0.9074    0.2827 H   0  0  0  0  0
    4.1038   -2.0590    2.8566 H   0  0  0  0  0
    1.8819   -1.5055    1.9692 H   0  0  0  0  0
    6.6467   -1.9420    2.2279 H   0  0  0  0  0
    5.1842    1.8257    4.4181 H   0  0  0  0  0
    3.6508    1.5542    6.3353 H   0  0  0  0  0
    5.2823   -2.3690    7.1003 H   0  0  0  0  0
    6.8113   -2.1004    5.1973 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 17  1  0  0  0
 14 16  2  0  0  0
 14 15  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1224701

>  <PubChem CID>
16123464

>  <Formula>
C18H17F3N2O3S

>  <Molecular Weight>
398.400000

>  <IUPAC Name>
N-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C2C1(CNC2)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)OC(F)(F)F

>  <Isomeric SMILES>
C1[C@H]2[C@@]1(CNC2)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H17F3N2O3S/c19-18(20,21)26-15-5-7-16(8-6-15)27(24,25)23-14-3-1-12(2-4-14)17-9-13(17)10-22-11-17/h1-8,13,22-23H,9-11H2/t13-,17+/m1/s1

>  <InChI Key>
AJNRYBGLAQDAEO-DYVFJYSZSA-N

