
 CHEMBL170844

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.6686   -0.5930    1.5799 C   0  0  0  0  0
    4.1326   -0.3760    1.9315 C   0  0  0  0  0
    4.5956    1.0726    1.7620 C   0  0  0  0  0
    4.5562    1.5604    0.3099 C   0  0  0  0  0
    5.0367    2.9380    0.2087 N   0  0  0  0  0
    4.0739    4.0193    0.4267 C   0  0  0  0  0
    3.8279    4.7955   -0.8608 C   0  0  0  0  0
    6.3906    3.2539    0.1948 C   0  0  0  0  0
    6.7481    4.5649    0.3607 N   0  0  0  0  0
    8.0387    4.9512    0.3193 C   0  0  0  0  0
    9.0984    4.1531    0.1193 N   0  0  0  0  0
    8.7465    2.8603   -0.0262 C   0  0  0  0  0
    7.4580    2.3493   -0.0078 C   0  0  0  0  0
    7.5120    1.0006   -0.2222 N   0  0  0  0  0
    8.7798    0.6542   -0.3884 N   0  0  0  0  0
    9.5612    1.7581   -0.2776 N   0  0  0  0  0
   10.9875    1.6981   -0.3578 C   0  0  0  0  0
   11.6875    0.6436   -0.9810 C   0  0  0  0  0
   13.0939    0.6369   -0.9843 C   0  0  0  0  0
   13.8056    1.6772   -0.3869 C   0  0  0  0  0
   13.1337    2.7220    0.2362 C   0  0  0  0  0
   11.7363    2.7321    0.2442 C   0  0  0  0  0
   15.5817    1.6382   -0.3660 S   0  0  0  0  0
   16.0178    2.4245    0.7727 O   0  0  0  0  0
   15.9860    0.2529   -0.5152 O   0  0  0  0  0
   16.0315    2.5073   -1.8439 C   0  0  0  0  0
   10.9029   -0.7824   -1.9721 Br  0  0  0  0  0
    8.3154    6.4138    0.4886 C   0  0  0  0  0
    2.3717   -1.6182    1.8235 H   0  0  0  0  0
    2.4856   -0.4420    0.5121 H   0  0  0  0  0
    2.0230    0.0889    2.1425 H   0  0  0  0  0
    4.7570   -1.0411    1.3240 H   0  0  0  0  0
    4.2841   -0.6674    2.9779 H   0  0  0  0  0
    5.6184    1.1515    2.1500 H   0  0  0  0  0
    3.9796    1.7276    2.3911 H   0  0  0  0  0
    3.5246    1.5246   -0.0608 H   0  0  0  0  0
    5.1110    0.8871   -0.3503 H   0  0  0  0  0
    4.3971    4.6915    1.2308 H   0  0  0  0  0
    3.1137    3.6063    0.7603 H   0  0  0  0  0
    4.7327    5.3026   -1.2105 H   0  0  0  0  0
    3.0589    5.5577   -0.7017 H   0  0  0  0  0
    3.4905    4.1294   -1.6617 H   0  0  0  0  0
   13.6346   -0.1819   -1.4585 H   0  0  0  0  0
   13.6783    3.5220    0.7355 H   0  0  0  0  0
   11.2605    3.5524    0.7777 H   0  0  0  0  0
   15.6251    1.9779   -2.7082 H   0  0  0  0  0
   17.1219    2.5317   -1.9041 H   0  0  0  0  0
   15.6409    3.5256   -1.7933 H   0  0  0  0  0
    7.4040    6.9588    0.7531 H   0  0  0  0  0
    8.7090    6.8261   -0.4451 H   0  0  0  0  0
    9.0518    6.5662    1.2832 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  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 22  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL170844

>  <PubChem CID>
10671924

>  <Formula>
C18H23BrN6O2S

>  <Molecular Weight>
467.386000

>  <IUPAC Name>
3-(2-bromo-4-methylsulfonylphenyl)-N-butyl-N-ethyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN(CC)C1=NC(=NC2=C1N=NN2C3=C(C=C(C=C3)S(=O)(=O)C)Br)C

>  <Isomeric SMILES>
CCCCN(CC)C1=NC(=NC2=C1N=NN2C3=C(C=C(C=C3)S(=O)(=O)C)Br)C

>  <InChI Std. ID>
InChI=1S/C18H23BrN6O2S/c1-5-7-10-24(6-2)17-16-18(21-12(3)20-17)25(23-22-16)15-9-8-13(11-14(15)19)28(4,26)27/h8-9,11H,5-7,10H2,1-4H3

>  <InChI Key>
ANMQIRODAINRSH-UHFFFAOYSA-N

