
 AC1LCKZJ

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.2217   -1.1472    1.5414 C   0  0  0  0  0
    3.7280   -0.5906    0.2162 C   0  0  0  0  0
    3.9350    0.9012    0.2433 C   0  0  0  0  0
    3.0228    1.8125   -0.1784 C   0  0  0  0  0
    3.3840    3.1883   -0.1413 N   0  0  0  0  0
    4.6486    3.6038    0.2906 C   0  0  0  0  0
    4.7292    4.9152    0.2193 N   0  0  0  0  0
    3.5066    5.2821   -0.2383 C   0  0  0  0  0
    2.6483    4.2914   -0.4603 N   0  0  0  0  0
    5.5898    2.7216    0.7136 N   0  0  0  0  0
    5.2648    1.4637    0.7033 C   0  0  0  0  0
    6.3310    0.5056    1.1948 C   0  0  0  0  0
    1.7172    1.4389   -0.6124 N   0  0  0  0  0
    1.2028    2.0265   -1.8793 C   0  0  0  0  0
   -0.0097    1.2435   -2.3855 C   0  0  0  0  0
   -1.1104    1.1062   -1.3242 C   0  0  0  0  0
   -0.5069    0.5697   -0.0218 C   0  0  0  0  0
    0.6713    1.4267    0.4347 C   0  0  0  0  0
   -1.8711    2.4209   -1.0875 C   0  0  0  0  0
   -1.5134    3.4773   -1.5945 O   0  0  0  0  0
   -2.9855    2.2457   -0.2810 N   0  0  0  0  0
   -3.8616    3.2453    0.1918 C   0  0  0  0  0
   -3.5966    4.6130    0.1163 C   0  0  0  0  0
   -4.5286    5.5426    0.5937 C   0  0  0  0  0
   -5.7409    5.1211    1.1483 C   0  0  0  0  0
   -5.9931    3.7508    1.2511 C   0  0  0  0  0
   -5.0576    2.8221    0.7828 C   0  0  0  0  0
   -6.7397    6.1307    1.6311 C   0  0  0  0  0
    3.4536   -2.2144    1.6139 H   0  0  0  0  0
    2.1354   -1.0455    1.6149 H   0  0  0  0  0
    3.6666   -0.6435    2.4046 H   0  0  0  0  0
    3.0284   -0.8751   -0.5796 H   0  0  0  0  0
    4.6658   -1.0903   -0.0517 H   0  0  0  0  0
    3.2261    6.3127   -0.4145 H   0  0  0  0  0
    5.9278   -0.1616    1.9592 H   0  0  0  0  0
    7.1627    1.0614    1.6399 H   0  0  0  0  0
    6.7181   -0.0770    0.3548 H   0  0  0  0  0
    1.9874    1.9856   -2.6447 H   0  0  0  0  0
    0.9309    3.0760   -1.7434 H   0  0  0  0  0
   -0.4042    1.7274   -3.2872 H   0  0  0  0  0
    0.3170    0.2384   -2.6834 H   0  0  0  0  0
   -1.8492    0.3857   -1.7005 H   0  0  0  0  0
   -1.2535    0.5256    0.7778 H   0  0  0  0  0
   -0.1625   -0.4593   -0.1890 H   0  0  0  0  0
    0.3510    2.4498    0.6648 H   0  0  0  0  0
    1.0705    1.0017    1.3625 H   0  0  0  0  0
   -3.2694    1.2920   -0.0969 H   0  0  0  0  0
   -2.6684    4.9915   -0.3012 H   0  0  0  0  0
   -4.2995    6.6036    0.5199 H   0  0  0  0  0
   -6.9219    3.3938    1.6884 H   0  0  0  0  0
   -5.2936    1.7648    0.8694 H   0  0  0  0  0
   -7.6827    5.6547    1.9204 H   0  0  0  0  0
   -6.9641    6.8496    0.8363 H   0  0  0  0  0
   -6.3467    6.6658    2.5009 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 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  9  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 34  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
AC1LCKZJ

>  <PubChem CID>
651875

>  <Formula>
C21H26N6O

>  <Molecular Weight>
378.480000

>  <IUPAC Name>
1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-(4-methylphenyl)piperidine-4-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=C(N2C(=NC=N2)N=C1C)N3CCC(CC3)C(=O)NC4=CC=C(C=C4)C

>  <Isomeric SMILES>
CCC1=C(N2C(=NC=N2)N=C1C)N3CCC(CC3)C(=O)NC4=CC=C(C=C4)C

>  <InChI Std. ID>
InChI=1S/C21H26N6O/c1-4-18-15(3)24-21-22-13-23-27(21)20(18)26-11-9-16(10-12-26)19(28)25-17-7-5-14(2)6-8-17/h5-8,13,16H,4,9-12H2,1-3H3,(H,25,28)

>  <InChI Key>
ADVUCNUDYANCBP-UHFFFAOYSA-N

