
 CHEMBL10504

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.2719    0.2743   -0.2225 C   0  0  0  0  0
    2.7335    0.0079   -0.0236 C   0  0  0  0  0
    3.1201   -1.2778   -0.0394 N   0  0  0  0  0
    4.4460   -1.4118    0.1610 C   0  0  0  0  0
    5.3558   -0.3902    0.3899 C   0  0  0  0  0
    4.8674    0.9370    0.4436 C   0  0  0  0  0
    3.5262    1.0809    0.1935 N   0  0  0  0  0
    5.6263    2.0881    0.7016 N   0  0  0  0  0
    4.8591    3.3486    0.8054 C   0  0  0  0  0
    4.6598    3.9992   -0.5705 C   0  0  0  0  0
    5.9073    4.5301   -1.0411 O   0  0  0  0  0
    5.7805    5.0737   -2.3475 C   0  0  0  0  0
    6.8065    1.9825    1.5756 C   0  0  0  0  0
    7.9337    2.9371    1.1530 C   0  0  0  0  0
    9.0305    2.7863    2.0634 O   0  0  0  0  0
   10.1152    3.6371    1.7198 C   0  0  0  0  0
    6.6035   -0.9310    0.5315 N   0  0  0  0  0
    6.4991   -2.2489    0.4670 N   0  0  0  0  0
    5.1966   -2.5773    0.2788 N   0  0  0  0  0
    4.7706   -3.9300    0.1807 C   0  0  0  0  0
    5.4223   -4.9814    0.8475 C   0  0  0  0  0
    4.9647   -6.3019    0.6917 C   0  0  0  0  0
    3.8740   -6.6097   -0.1315 C   0  0  0  0  0
    3.2226   -5.5535   -0.7788 C   0  0  0  0  0
    3.6570   -4.2324   -0.6218 C   0  0  0  0  0
    3.3487   -8.0263   -0.2979 C   0  0  0  0  0
    4.4291   -9.1116   -0.2284 C   0  0  0  0  0
    2.2514   -8.3063    0.7321 C   0  0  0  0  0
    6.8222   -4.7758    2.1263 Br  0  0  0  0  0
    1.0729    1.3483   -0.2910 H   0  0  0  0  0
    0.7046   -0.1306    0.6209 H   0  0  0  0  0
    0.9254   -0.2013   -1.1447 H   0  0  0  0  0
    5.3953    4.0603    1.4447 H   0  0  0  0  0
    3.8930    3.1899    1.3003 H   0  0  0  0  0
    3.9497    4.8284   -0.4727 H   0  0  0  0  0
    4.2654    3.2802   -1.2967 H   0  0  0  0  0
    6.7644    5.4229   -2.6721 H   0  0  0  0  0
    5.0921    5.9241   -2.3400 H   0  0  0  0  0
    5.4318    4.3119   -3.0515 H   0  0  0  0  0
    7.2413    0.9823    1.6051 H   0  0  0  0  0
    6.5146    2.1907    2.6134 H   0  0  0  0  0
    7.5986    3.9790    1.1794 H   0  0  0  0  0
    8.2637    2.7013    0.1344 H   0  0  0  0  0
   10.9210    3.4735    2.4407 H   0  0  0  0  0
    9.8096    4.6864    1.7712 H   0  0  0  0  0
   10.4883    3.3999    0.7190 H   0  0  0  0  0
    5.4610   -7.0960    1.2457 H   0  0  0  0  0
    2.3630   -5.7510   -1.4190 H   0  0  0  0  0
    3.1242   -3.4612   -1.1743 H   0  0  0  0  0
    2.9032   -8.1006   -1.2992 H   0  0  0  0  0
    4.8530   -9.2070    0.7772 H   0  0  0  0  0
    5.2479   -8.8992   -0.9244 H   0  0  0  0  0
    4.0077  -10.0873   -0.4947 H   0  0  0  0  0
    2.6331   -8.2273    1.7564 H   0  0  0  0  0
    1.8421   -9.3136    0.6002 H   0  0  0  0  0
    1.4238   -7.5953    0.6309 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 37  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL10504

>  <PubChem CID>
9934089

>  <Formula>
C20H27BrN6O2

>  <Molecular Weight>
463.380000

>  <IUPAC Name>
3-(2-bromo-4-propan-2-ylphenyl)-N,N-bis(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C(=N1)N(CCOC)CCOC)N=NN2C3=C(C=C(C=C3)C(C)C)Br

>  <Isomeric SMILES>
CC1=NC2=C(C(=N1)N(CCOC)CCOC)N=NN2C3=C(C=C(C=C3)C(C)C)Br

>  <InChI Std. ID>
InChI=1S/C20H27BrN6O2/c1-13(2)15-6-7-17(16(21)12-15)27-20-18(24-25-27)19(22-14(3)23-20)26(8-10-28-4)9-11-29-5/h6-7,12-13H,8-11H2,1-5H3

>  <InChI Key>
DMJNPPHUVMMIEQ-UHFFFAOYSA-N

