
 CHEMBL1093902

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.0008    0.5807    0.7446 C   0  0  0  0  0
    2.4538    0.5610    0.3736 C   0  0  0  0  0
    3.0202   -0.5479   -0.2546 C   0  0  0  0  0
    4.3838   -0.5653   -0.5785 C   0  0  0  0  0
    5.2261    0.5192   -0.2740 C   0  0  0  0  0
    4.6406    1.6199    0.3707 C   0  0  0  0  0
    3.2773    1.6407    0.6931 C   0  0  0  0  0
    6.6339    0.4910   -0.5982 N   0  0  0  0  0
    7.2987   -0.7304   -0.6845 C   0  0  0  0  0
    8.5468   -0.9536   -0.9764 N   0  0  0  0  0
    9.2957    0.2083   -1.1948 C   0  0  0  0  0
    8.7348    1.4506   -1.1343 C   0  0  0  0  0
    7.3423    1.6825   -0.8562 C   0  0  0  0  0
    6.8469    2.8062   -0.8993 O   0  0  0  0  0
    9.8667    2.6757   -1.4450 S   0  0  0  0  0
   11.1171    1.5287   -1.6620 C   0  0  0  0  0
   12.3610    1.9312   -1.9625 N   0  0  0  0  0
   13.2344    0.9137   -2.1103 C   0  0  0  0  0
   12.9213   -0.4018   -1.9775 N   0  0  0  0  0
   11.6669   -0.7653   -1.6569 C   0  0  0  0  0
   10.6881    0.2222   -1.4956 C   0  0  0  0  0
   11.4157   -2.1181   -1.5128 N   0  0  0  0  0
   14.6881    1.2587   -2.4583 C   0  0  0  0  0
   15.5844    0.8048   -1.5306 F   0  0  0  0  0
   15.0923    0.7251   -3.6512 F   0  0  0  0  0
   14.9311    2.6005   -2.5653 F   0  0  0  0  0
    0.4320   -0.1487    0.1584 H   0  0  0  0  0
    0.5668    1.5667    0.5475 H   0  0  0  0  0
    0.8819    0.3433    1.8062 H   0  0  0  0  0
    2.4026   -1.4062   -0.5119 H   0  0  0  0  0
    4.7423   -1.4381   -1.1174 H   0  0  0  0  0
    5.2276    2.4839    0.6729 H   0  0  0  0  0
    2.8674    2.5133    1.1988 H   0  0  0  0  0
    6.6893   -1.6129   -0.4456 H   0  0  0  0  0
   12.0952   -2.7039   -1.9803 H   0  0  0  0  0
   10.4377   -2.3824   -1.5719 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  3  2  0  0  0
  2  7  1  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  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 11 21  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 35  1  0  0  0
 22 36  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1093902

>  <PubChem CID>
46886119

>  <Formula>
C16H10F3N5OS

>  <Molecular Weight>
377.345000

>  <IUPAC Name>


>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC(=NC(=C34)N)C(F)(F)F

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC(=NC(=C34)N)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C16H10F3N5OS/c1-7-2-4-8(5-3-7)24-6-21-10-9-12(20)22-15(16(17,18)19)23-13(9)26-11(10)14(24)25/h2-6H,1H3,(H2,20,22,23)

>  <InChI Key>
CEQZVMIHPFXAMJ-UHFFFAOYSA-N

