
 CHEMBL2205923

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.5047   -1.1571   -0.4847 C   0  0  0  0  0
    1.9516    0.0483    0.1309 N   0  0  0  0  0
    1.5271   -0.1395    1.5178 C   0  0  0  0  0
    2.8192    1.1546    0.0347 C   0  0  0  0  0
    2.3589    2.4929   -0.0203 C   0  0  0  0  0
    1.0749    3.1274   -0.0103 C   0  0  0  0  0
    1.1286    4.4868   -0.1279 C   0  0  0  0  0
   -0.0338    5.3336   -0.1880 C   0  0  0  0  0
    0.0501    6.5447   -0.3800 O   0  0  0  0  0
   -1.2407    4.6175   -0.0625 N   0  0  0  0  0
   -1.1933    3.2334    0.0740 C   0  0  0  0  0
   -0.1499    2.4607    0.1026 N   0  0  0  0  0
   -2.5180    5.2938   -0.0928 C   0  0  0  0  0
   -2.6591    6.6288    0.3248 C   0  0  0  0  0
   -3.9002    7.2795    0.3010 C   0  0  0  0  0
   -5.0292    6.6015   -0.1391 C   0  0  0  0  0
   -4.9257    5.2811   -0.5585 C   0  0  0  0  0
   -3.6814    4.6358   -0.5369 C   0  0  0  0  0
   -6.7035    7.4744   -0.1712 Br  0  0  0  0  0
    2.7198    5.0584   -0.2189 S   0  0  0  0  0
    3.3425    3.4691   -0.1314 C   0  0  0  0  0
    4.6703    3.2763   -0.1786 N   0  0  0  0  0
    4.9928    1.9849   -0.1280 C   0  0  0  0  0
    4.1601    0.9395   -0.0324 N   0  0  0  0  0
    2.7937   -0.9710   -1.5259 H   0  0  0  0  0
    1.7408   -1.9425   -0.5036 H   0  0  0  0  0
    3.3694   -1.5467    0.0656 H   0  0  0  0  0
    0.8044   -0.9612    1.5767 H   0  0  0  0  0
    1.0322    0.7490    1.9234 H   0  0  0  0  0
    2.3754   -0.3910    2.1663 H   0  0  0  0  0
   -2.1667    2.7418    0.2069 H   0  0  0  0  0
   -1.8170    7.1996    0.7098 H   0  0  0  0  0
   -3.9657    8.3133    0.6320 H   0  0  0  0  0
   -5.8015    4.7449   -0.9165 H   0  0  0  0  0
   -3.6546    3.6208   -0.9253 H   0  0  0  0  0
    6.0519    1.7504   -0.1691 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 24  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205923

>  <PubChem CID>
23634170

>  <Formula>
C16H12BrN5OS

>  <Molecular Weight>
402.270000

>  <IUPAC Name>


>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)Br)SC2=NC=N1

>  <Isomeric SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)Br)SC2=NC=N1

>  <InChI Std. ID>
InChI=1S/C16H12BrN5OS/c1-21(2)14-11-12-13(24-15(11)19-7-18-14)16(23)22(8-20-12)10-5-3-9(17)4-6-10/h3-8H,1-2H3

>  <InChI Key>
AXYUBVZQTKVPPH-UHFFFAOYSA-N

