
 CHEMBL80161

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.0096    2.4123   -0.1101 C   0  0  0  0  0
    2.5065    2.3630   -0.3716 C   0  0  0  0  0
    3.2367    1.5492    0.7024 C   0  0  0  0  0
    4.7415    1.5406    0.4751 C   0  0  0  0  0
    5.4496    0.4473    0.0613 C   0  0  0  0  0
    6.8587    0.6402   -0.1132 C   0  0  0  0  0
    7.8496   -0.1648   -0.4371 N   0  0  0  0  0
    8.9285    0.6776   -0.4733 C   0  0  0  0  0
    8.6832    1.9451   -0.1378 N   0  0  0  0  0
    7.3549    1.8976    0.0853 N   0  0  0  0  0
    6.5746    2.9501    0.5212 C   0  0  0  0  0
    5.3019    2.7927    0.7387 N   0  0  0  0  0
    7.2942    4.2398    0.7453 C   0  0  0  0  0
   10.5435    0.1251   -0.7919 S   0  0  0  0  0
   10.7197   -0.9078    0.6782 C   0  0  0  0  0
   12.1381   -1.3792    0.8421 C   0  0  0  0  0
   12.5180   -2.5155    0.5929 O   0  0  0  0  0
   12.9095   -0.3918    1.3782 O   0  0  0  0  0
   14.2289   -0.7795    1.7877 C   0  0  0  0  0
   14.1769   -1.2440    3.2318 C   0  0  0  0  0
    4.8260   -0.9183   -0.2051 C   0  0  0  0  0
    4.4038   -1.1183   -1.6446 C   0  0  0  0  0
    5.3638   -1.1851   -2.6625 C   0  0  0  0  0
    4.9810   -1.3293   -3.9971 C   0  0  0  0  0
    3.6291   -1.4349   -4.3567 C   0  0  0  0  0
    2.6730   -1.4083   -3.3294 C   0  0  0  0  0
    3.0532   -1.2406   -1.9916 C   0  0  0  0  0
    3.2492   -1.5944   -5.7745 C   0  0  0  0  0
    3.7471   -2.7219   -6.4671 C   0  0  0  0  0
    3.4443   -2.9563   -7.8089 C   0  0  0  0  0
    2.6240   -2.0713   -8.4936 C   0  0  0  0  0
    2.1120   -0.9535   -7.8349 C   0  0  0  0  0
    2.4186   -0.6924   -6.4819 C   0  0  0  0  0
    1.8704    0.5239   -5.8863 C   0  0  0  0  0
    0.6723    1.0467   -6.2156 N   0  0  0  0  0
    0.6599    2.1280   -5.4245 N   0  0  0  0  0
    1.7401    2.3137   -4.6619 N   0  0  0  0  0
    2.5337    1.2942   -4.9583 N   0  0  0  0  0
    0.5092    3.0010   -0.8846 H   0  0  0  0  0
    0.7963    2.8759    0.8592 H   0  0  0  0  0
    0.5768    1.4066   -0.1132 H   0  0  0  0  0
    2.8911    3.3896   -0.4009 H   0  0  0  0  0
    2.6858    1.9251   -1.3602 H   0  0  0  0  0
    2.8110    0.5439    0.7400 H   0  0  0  0  0
    3.0389    1.9847    1.6918 H   0  0  0  0  0
    6.5881    5.0095    1.0693 H   0  0  0  0  0
    7.7721    4.5729   -0.1809 H   0  0  0  0  0
    8.0538    4.1154    1.5227 H   0  0  0  0  0
   10.0671   -1.7855    0.6069 H   0  0  0  0  0
   10.4311   -0.3597    1.5811 H   0  0  0  0  0
   14.8698    0.1036    1.7027 H   0  0  0  0  0
   14.6500   -1.5516    1.1334 H   0  0  0  0  0
   13.7659   -0.4538    3.8714 H   0  0  0  0  0
   15.1715   -1.5104    3.5956 H   0  0  0  0  0
   13.5175   -2.1101    3.3396 H   0  0  0  0  0
    3.9859   -1.1151    0.4702 H   0  0  0  0  0
    5.5499   -1.7057    0.0506 H   0  0  0  0  0
    6.4241   -1.1168   -2.4305 H   0  0  0  0  0
    5.7545   -1.3491   -4.7622 H   0  0  0  0  0
    1.6151   -1.5046   -3.5662 H   0  0  0  0  0
    2.2799   -1.2030   -1.2282 H   0  0  0  0  0
    4.3828   -3.4385   -5.9470 H   0  0  0  0  0
    3.8485   -3.8299   -8.3129 H   0  0  0  0  0
    2.3829   -2.2452   -9.5395 H   0  0  0  0  0
    1.4750   -0.2672   -8.3910 H   0  0  0  0  0
   -0.1232    2.7750   -5.4048 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 26 27  2  0  0  0
 26 60  1  0  0  0
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 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
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 36 37  1  0  0  0
 36 66  1  0  0  0
 37 38  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL80161

>  <PubChem CID>
10369660

>  <Formula>
C27H28N8O2S

>  <Molecular Weight>
528.635000

>  <IUPAC Name>
ethyl 2-[[5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCC1=C(C2=NC(=NN2C(=N1)C)SCC(=O)OCC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCC1=C(C2=NC(=NN2C(=N1)C)SCC(=O)OCC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C27H28N8O2S/c1-4-8-23-22(26-29-27(32-35(26)17(3)28-23)38-16-24(36)37-5-2)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)25-30-33-34-31-25/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,30,31,33,34)

>  <InChI Key>
BEKNQDBPXBGALH-UHFFFAOYSA-N

