
 CHEMBL1287997

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.9173   -0.1421   -2.2605 C   0  0  0  0  0
    2.8960   -0.1026   -1.1175 C   0  0  0  0  0
    3.0130    0.9650   -0.2026 C   0  0  0  0  0
    3.9759    0.8596    0.8210 C   0  0  0  0  0
    4.7970   -0.2670    0.9520 C   0  0  0  0  0
    4.6514   -1.3343    0.0763 C   0  0  0  0  0
    3.7093   -1.2442   -0.9476 C   0  0  0  0  0
    5.3699   -2.4969    0.1006 O   0  0  0  0  0
    6.0611   -2.7847    1.3097 C   0  0  0  0  0
    2.2191    2.1953   -0.2622 C   0  0  0  0  0
    0.8424    2.2624   -0.4153 C   0  0  0  0  0
   -0.1203    1.3048   -0.5934 N   0  0  0  0  0
   -1.3279    1.7175   -0.8427 C   0  0  0  0  0
   -1.7574    3.1480   -0.8936 C   0  0  0  0  0
   -0.8105    4.0690   -0.6497 C   0  0  0  0  0
    0.5141    3.6177   -0.4092 N   0  0  0  0  0
    1.6011    4.4085   -0.1967 N   0  0  0  0  0
    2.6290    3.5579   -0.1286 C   0  0  0  0  0
    3.9908    4.1186    0.0663 C   0  0  0  0  0
   -1.0143    5.4497   -0.5995 N   0  0  0  0  0
   -1.9110    6.2284   -1.4611 C   0  0  0  0  0
   -3.0433    6.7707   -0.5866 C   0  0  0  0  0
   -1.0977    7.3495   -2.1315 C   0  0  0  0  0
   -1.8851    8.1728   -3.0738 C   0  0  0  0  0
   -2.8792    7.8437   -3.8702 N   0  0  0  0  0
   -3.2336    8.9950   -4.5444 N   0  0  0  0  0
   -2.4224    9.9394   -4.1189 C   0  0  0  0  0
   -1.5365    9.4936   -3.1766 O   0  0  0  0  0
   -2.3400   11.3588   -4.4988 C   0  0  0  0  0
   -2.3785    0.6703   -1.1147 C   0  0  0  0  0
    0.9795   -0.6030   -1.9354 H   0  0  0  0  0
    2.3110   -0.7454   -3.0862 H   0  0  0  0  0
    1.7269    0.8509   -2.6751 H   0  0  0  0  0
    4.0974    1.6627    1.5453 H   0  0  0  0  0
    5.5358   -0.2751    1.7459 H   0  0  0  0  0
    3.6027   -2.0875   -1.6284 H   0  0  0  0  0
    6.4518   -3.8042    1.2359 H   0  0  0  0  0
    5.3866   -2.7484    2.1723 H   0  0  0  0  0
    6.9122   -2.1102    1.4450 H   0  0  0  0  0
   -2.7933    3.3899   -1.0778 H   0  0  0  0  0
    4.1282    5.0213   -0.5398 H   0  0  0  0  0
    4.7733    3.4116   -0.2236 H   0  0  0  0  0
    4.1402    4.3903    1.1169 H   0  0  0  0  0
   -0.1286    5.9167   -0.3657 H   0  0  0  0  0
   -2.3442    5.5849   -2.2373 H   0  0  0  0  0
   -2.6578    7.4295    0.1995 H   0  0  0  0  0
   -3.5783    5.9505   -0.0945 H   0  0  0  0  0
   -3.7739    7.3333   -1.1759 H   0  0  0  0  0
   -0.2584    6.9069   -2.6833 H   0  0  0  0  0
   -0.6537    7.9952   -1.3627 H   0  0  0  0  0
   -1.2969   11.6709   -4.6104 H   0  0  0  0  0
   -2.8079   11.9854   -3.7339 H   0  0  0  0  0
   -2.8512   11.5356   -5.4495 H   0  0  0  0  0
   -3.3650    1.1161   -1.2616 H   0  0  0  0  0
   -2.4240   -0.0260   -0.2726 H   0  0  0  0  0
   -2.1029    0.1169   -2.0180 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1287997

>  <PubChem CID>
11697131

>  <Formula>
C22H26N6O2

>  <Molecular Weight>
406.490000

>  <IUPAC Name>
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OC)C2=C3N=C(C=C(N3N=C2C)NC(C)CC4=NN=C(O4)C)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC)C2=C3N=C(C=C(N3N=C2C)NC(C)CC4=NN=C(O4)C)C

>  <InChI Std. ID>
InChI=1S/C22H26N6O2/c1-12-9-17(29-6)7-8-18(12)21-15(4)27-28-19(10-13(2)24-22(21)28)23-14(3)11-20-26-25-16(5)30-20/h7-10,14,23H,11H2,1-6H3

>  <InChI Key>
AAWLWIAKLNIQGZ-UHFFFAOYSA-N

