
 CHEMBL1170086

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.1648    1.9691   -0.3139 C   0  0  0  0  0
    2.8812    0.9597    0.5811 C   0  0  0  0  0
    1.9435   -0.1440    1.0586 C   0  0  0  0  0
    1.2674   -0.9810    0.1532 C   0  0  0  0  0
    0.4430   -2.0121    0.6117 C   0  0  0  0  0
    0.2823   -2.2217    1.9794 C   0  0  0  0  0
    0.9440   -1.4011    2.8897 C   0  0  0  0  0
    1.7715   -0.3716    2.4339 C   0  0  0  0  0
    4.0007    0.3442   -0.1225 N   0  0  0  0  0
    5.2751    0.8708   -0.0885 C   0  0  0  0  0
    5.4593    2.1704    0.0473 N   0  0  0  0  0
    6.7428    2.6772    0.0675 C   0  0  0  0  0
    7.3095    3.9397    0.0945 C   0  0  0  0  0
    8.6827    3.8522    0.1238 N   0  0  0  0  0
    9.0139    2.5704    0.0832 N   0  0  0  0  0
    7.8723    1.8635    0.0231 N   0  0  0  0  0
    7.7378    0.4752   -0.1119 C   0  0  0  0  0
    6.4527    0.0025   -0.1874 C   0  0  0  0  0
    6.4219   -1.6835   -0.3783 S   0  0  0  0  0
    8.1444   -1.7668   -0.3449 C   0  0  0  0  0
    8.7309   -0.5249   -0.1914 C   0  0  0  0  0
    6.5143    5.4605    0.0903 S   0  0  0  0  0
    5.3469    5.3120   -0.7549 O   0  0  0  0  0
    6.4169    5.8379    1.4890 O   0  0  0  0  0
    7.6413    6.5681   -0.7232 C   0  0  0  0  0
    7.5608    6.7355   -2.1103 C   0  0  0  0  0
    8.4435    7.6064   -2.7497 C   0  0  0  0  0
    9.3925    8.3098   -2.0063 C   0  0  0  0  0
    9.4584    8.1516   -0.6206 C   0  0  0  0  0
    8.5790    7.2843    0.0276 C   0  0  0  0  0
    2.8374    2.7808   -0.6097 H   0  0  0  0  0
    1.3134    2.4162    0.2119 H   0  0  0  0  0
    1.7867    1.5119   -1.2346 H   0  0  0  0  0
    3.2575    1.4935    1.4633 H   0  0  0  0  0
    1.3843   -0.8411   -0.9195 H   0  0  0  0  0
   -0.0725   -2.6533   -0.0991 H   0  0  0  0  0
   -0.3583   -3.0244    2.3360 H   0  0  0  0  0
    0.8178   -1.5633    3.9572 H   0  0  0  0  0
    2.2810    0.2533    3.1643 H   0  0  0  0  0
    3.9743   -0.6711   -0.1049 H   0  0  0  0  0
    8.6380   -2.7249   -0.4394 H   0  0  0  0  0
    9.8014   -0.3608   -0.1441 H   0  0  0  0  0
    6.8210    6.1955   -2.6973 H   0  0  0  0  0
    8.3928    7.7382   -3.8282 H   0  0  0  0  0
   10.0806    8.9870   -2.5077 H   0  0  0  0  0
   10.1982    8.7055   -0.0470 H   0  0  0  0  0
    8.6379    7.1667    1.1076 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 43  1  0  0  0
 27 28  2  0  0  0
 27 44  1  0  0  0
 28 29  1  0  0  0
 28 45  1  0  0  0
 29 30  2  0  0  0
 29 46  1  0  0  0
 30 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1170086

>  <PubChem CID>
18560538

>  <Formula>
C21H17N5O2S2

>  <Molecular Weight>
435.520000

>  <IUPAC Name>


>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC2=NC3=C(N=NN3C4=C2SC=C4)S(=O)(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
CC(C1=CC=CC=C1)NC2=NC3=C(N=NN3C4=C2SC=C4)S(=O)(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C21H17N5O2S2/c1-14(15-8-4-2-5-9-15)22-19-18-17(12-13-29-18)26-20(23-19)21(24-25-26)30(27,28)16-10-6-3-7-11-16/h2-14H,1H3,(H,22,23)

>  <InChI Key>
AALHLJWQEACLLK-UHFFFAOYSA-N

