
 MLS001180182

 36 37  0  0  0  0  0  0  0  0999 V2000
    5.1434   -2.3895   -0.5515 C   0  0  0  0  0
    4.4310   -1.0787   -0.3945 C   0  0  0  0  0
    5.1467    0.1266   -0.3500 C   0  0  0  0  0
    4.4560    1.3393   -0.2077 C   0  0  0  0  0
    3.0960    1.3281   -0.1124 N   0  0  0  0  0
    2.3811    0.1729   -0.1501 C   0  0  0  0  0
    3.0356   -1.0510   -0.2930 C   0  0  0  0  0
    5.1805    2.5668   -0.1671 N   0  0  0  0  0
    4.5516    3.8377   -0.0649 C   0  0  0  0  0
    3.2121    4.0410   -0.0042 N   0  0  0  0  0
    2.8914    5.3807    0.0736 C   0  0  0  0  0
    3.9967    6.2545    0.0751 C   0  0  0  0  0
    5.3366    5.2874   -0.0238 S   0  0  0  0  0
    1.4927    5.8489    0.1425 C   0  0  0  0  0
    0.3069    5.0785    0.1519 C   0  0  0  0  0
   -0.8593    5.8149    0.2192 N   0  0  0  0  0
   -0.6250    7.1514    0.2629 C   0  0  0  0  0
    1.0027    7.4297    0.2205 S   0  0  0  0  0
   -1.6946    8.1863    0.3349 C   0  0  0  0  0
    0.2729    3.5836    0.0943 C   0  0  0  0  0
    1.0306    1.5240    3.7163 Br  0  0  0  0  0
    6.2434   -2.2520   -0.6202 H   0  0  0  0  0
    4.7950   -2.8941   -1.4774 H   0  0  0  0  0
    4.9245   -3.0402    0.3211 H   0  0  0  0  0
    6.2272    0.1240   -0.4277 H   0  0  0  0  0
    1.3028    0.2055   -0.0707 H   0  0  0  0  0
    2.4621   -1.9694   -0.3246 H   0  0  0  0  0
    6.2099    2.5393   -0.2257 H   0  0  0  0  0
    3.9793    7.3349    0.1270 H   0  0  0  0  0
   -1.2488    9.2028    0.3580 H   0  0  0  0  0
   -2.2969    8.0338    1.2544 H   0  0  0  0  0
   -2.3536    8.1004   -0.5540 H   0  0  0  0  0
    0.7478    3.2307   -0.8447 H   0  0  0  0  0
   -0.7759    3.2207    0.1175 H   0  0  0  0  0
    0.8121    3.1609    0.9672 H   0  0  0  0  0
    2.5281    1.4394    3.4214 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 30  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
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 20 35  1  0  0  0
 21 36  1  0  0  0
M  END

>  <Chemical Name>
MLS001180182

>  <PubChem CID>
2877321

>  <Formula>
C14H15BrN4S2

>  <Molecular Weight>
383.326000

>  <IUPAC Name>
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-methylpyridin-2-yl)-1,3-thiazol-2-amine;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC=C1)NC2=NC(=CS2)C3=C(N=C(S3)C)C.Br

>  <Isomeric SMILES>
CC1=CC(=NC=C1)NC2=NC(=CS2)C3=C(N=C(S3)C)C.Br

>  <InChI Std. ID>
InChI=1S/C14H14N4S2.BrH/c1-8-4-5-15-12(6-8)18-14-17-11(7-19-14)13-9(2)16-10(3)20-13;/h4-7H,1-3H3,(H,15,17,18);1H

>  <InChI Key>
DHUPIVWQUGOQPO-UHFFFAOYSA-N

