
 CHEMBL1098212

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.6500   -0.4123   -1.1165 C   0  0  0  0  0
    2.0620   -0.4329   -0.6449 C   0  0  0  0  0
    2.9764    0.4314   -1.0279 N   0  0  0  0  0
    4.1825    0.1516   -0.4058 C   0  0  0  0  0
    4.1661   -0.9416    0.4584 C   0  0  0  0  0
    2.5866   -1.6232    0.4734 S   0  0  0  0  0
    5.3090   -1.3425    1.1607 C   0  0  0  0  0
    6.4882   -0.6081    0.9762 C   0  0  0  0  0
    6.5617    0.4950    0.1091 C   0  0  0  0  0
    5.3895    0.8658   -0.5783 C   0  0  0  0  0
    7.8321    1.2316   -0.0776 C   0  0  0  0  0
    7.8714    2.6319   -0.1868 C   0  0  0  0  0
    9.0875    3.3221   -0.3463 C   0  0  0  0  0
   10.3008    2.6185   -0.3841 C   0  0  0  0  0
   10.2740    1.2271   -0.2966 C   0  0  0  0  0
    9.0576    0.5495   -0.1500 C   0  0  0  0  0
   11.4527    3.3597   -0.5213 O   0  0  0  0  0
   12.9473    2.7191   -0.3303 S   0  0  0  0  0
   13.0402    2.2042    1.0278 O   0  0  0  0  0
   13.1946    1.8312   -1.4566 O   0  0  0  0  0
   13.9229    4.2684   -0.5051 C   0  0  0  0  0
   14.4171    4.7103    0.6874 F   0  0  0  0  0
   14.9989    4.1111   -1.3299 F   0  0  0  0  0
   13.1905    5.2960   -1.0227 F   0  0  0  0  0
    9.0622    4.7520   -0.4661 C   0  0  0  0  0
    9.0450    5.9084   -0.5663 N   0  0  0  0  0
    0.1070   -1.3254   -0.8523 H   0  0  0  0  0
    0.6207   -0.3080   -2.2057 H   0  0  0  0  0
    0.1222    0.4394   -0.6762 H   0  0  0  0  0
    5.2849   -2.1952    1.8325 H   0  0  0  0  0
    7.3659   -0.9176    1.5430 H   0  0  0  0  0
    5.3829    1.7013   -1.2720 H   0  0  0  0  0
    6.9446    3.2040   -0.1336 H   0  0  0  0  0
   11.1763    0.6225   -0.3426 H   0  0  0  0  0
    9.0842   -0.5388   -0.1013 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1098212

>  <PubChem CID>
46888002

>  <Formula>
C16H9F3N2O3S2

>  <Molecular Weight>
398.374000

>  <IUPAC Name>
[2-cyano-4-(2-methyl-1,3-benzothiazol-5-yl)phenyl] trifluoromethanesulfonate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC2=C(S1)C=CC(=C2)C3=CC(=C(C=C3)OS(=O)(=O)C(F)(F)F)C#N

>  <Isomeric SMILES>
CC1=NC2=C(S1)C=CC(=C2)C3=CC(=C(C=C3)OS(=O)(=O)C(F)(F)F)C#N

>  <InChI Std. ID>
InChI=1S/C16H9F3N2O3S2/c1-9-21-13-7-11(3-5-15(13)25-9)10-2-4-14(12(6-10)8-20)24-26(22,23)16(17,18)19/h2-7H,1H3

>  <InChI Key>
GXRHWBFQOVAGDT-UHFFFAOYSA-N

