
 CHEMBL3979588

 40 43  0  0  0  0  0  0  0  0999 V2000
   -2.3818    0.9067   -1.6036 C   0  0  0  0  0
   -0.9286    1.2707   -1.4509 C   0  0  0  0  0
   -0.2146    2.2017   -2.1916 C   0  0  0  0  0
    1.1336    2.4185   -1.8790 C   0  0  0  0  0
    1.7586    1.7109   -0.8373 C   0  0  0  0  0
    1.0444    0.7758   -0.0901 C   0  0  0  0  0
   -0.2861    0.5871   -0.4179 C   0  0  0  0  0
   -1.3955   -0.4905    0.3975 S   0  0  0  0  0
   -0.8841   -1.8397    0.3436 O   0  0  0  0  0
   -1.7974    0.1619    1.6229 O   0  0  0  0  0
   -2.6291   -0.3117   -0.7849 N   0  0  0  0  0
   -3.9514   -0.6374   -0.3451 C   0  0  0  0  0
   -4.3775   -1.9628   -0.4682 C   0  0  0  0  0
   -5.6188   -2.3618    0.0409 C   0  0  0  0  0
   -6.4105   -1.4440    0.7292 C   0  0  0  0  0
   -5.9712   -0.1305    0.8564 C   0  0  0  0  0
   -4.7502    0.2820    0.3330 C   0  0  0  0  0
   -6.7311    0.7534    1.5166 F   0  0  0  0  0
   -5.9171   -3.6976   -0.0989 O   0  0  0  0  0
   -7.2247   -4.1072   -0.2103 C   0  0  0  0  0
   -8.1854   -3.4520   -0.9839 C   0  0  0  0  0
   -9.4780   -3.9795   -1.0843 C   0  0  0  0  0
   -9.8029   -5.1789   -0.4390 C   0  0  0  0  0
   -8.8289   -5.8485    0.3081 C   0  0  0  0  0
   -7.5424   -5.3140    0.4175 C   0  0  0  0  0
  -11.1231   -5.7270   -0.5566 C   0  0  0  0  0
  -12.1918   -6.1717   -0.6533 N   0  0  0  0  0
   -3.0018    1.7497   -1.2860 H   0  0  0  0  0
   -2.5897    0.6694   -2.6525 H   0  0  0  0  0
   -0.6819    2.7586   -2.9990 H   0  0  0  0  0
    1.7082    3.1474   -2.4480 H   0  0  0  0  0
    2.8060    1.8997   -0.6104 H   0  0  0  0  0
    1.5090    0.2267    0.7227 H   0  0  0  0  0
   -3.7344   -2.6960   -0.9510 H   0  0  0  0  0
   -7.3491   -1.7289    1.1920 H   0  0  0  0  0
   -4.4264    1.3022    0.5073 H   0  0  0  0  0
   -7.9419   -2.5394   -1.5207 H   0  0  0  0  0
  -10.2238   -3.4549   -1.6794 H   0  0  0  0  0
   -9.0595   -6.7906    0.8018 H   0  0  0  0  0
   -6.7830   -5.8437    0.9883 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 36  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3979588

>  <PubChem CID>
134152545

>  <Formula>
C20H13FN2O3S

>  <Molecular Weight>
380.393000

>  <IUPAC Name>
4-[3-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-5-fluorophenoxy]benzonitrile

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C2=CC=CC=C2S(=O)(=O)N1C3=CC(=CC(=C3)F)OC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
C1C2=CC=CC=C2S(=O)(=O)N1C3=CC(=CC(=C3)F)OC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C20H13FN2O3S/c21-16-9-17(23-13-15-3-1-2-4-20(15)27(23,24)25)11-19(10-16)26-18-7-5-14(12-22)6-8-18/h1-11H,13H2

>  <InChI Key>
AEESKWDRFZVEKJ-UHFFFAOYSA-N

