
 CHEMBL491242

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.8804   -0.5502   -1.1750 C   0  0  0  0  0
    2.2609   -0.2420   -0.6641 C   0  0  0  0  0
    2.7055    0.9838   -0.3155 C   0  0  0  0  0
    4.1461    1.0658    0.0514 C   0  0  0  0  0
    4.9853    0.0785    0.1194 N   0  0  0  0  0
    4.4975   -1.1599   -0.2063 C   0  0  0  0  0
    5.0904   -2.4155   -0.2707 C   0  0  0  0  0
    4.0327   -3.2605   -0.6794 C   0  0  0  0  0
    2.8779   -2.6267   -0.8661 N   0  0  0  0  0
    3.1562   -1.3278   -0.5937 N   0  0  0  0  0
    6.4909   -2.7536    0.0053 C   0  0  0  0  0
    6.9367   -4.0779   -0.1352 C   0  0  0  0  0
    8.2731   -4.4292    0.1028 C   0  0  0  0  0
    9.2097   -3.4659    0.4909 C   0  0  0  0  0
    8.7722   -2.1457    0.6375 C   0  0  0  0  0
    7.4355   -1.7982    0.3995 C   0  0  0  0  0
   10.6552   -3.8607    0.7312 C   0  0  0  0  0
   11.5929   -3.1841   -0.2721 C   0  0  0  0  0
   11.0915   -3.5654    2.1686 C   0  0  0  0  0
    1.9057    2.2289   -0.3307 C   0  0  0  0  0
    2.3033    3.2204   -0.9275 O   0  0  0  0  0
    0.7716    2.1890    0.4423 N   0  0  0  0  0
   -0.1169    3.3285    0.5614 C   0  0  0  0  0
   -1.2491    3.2571   -0.4578 C   0  0  0  0  0
   -2.2173    4.4278   -0.2846 C   0  0  0  0  0
   -3.3834    4.3303   -1.2355 C   0  0  0  0  0
   -4.5351    3.6171   -0.8760 C   0  0  0  0  0
   -5.6059    3.5086   -1.7646 C   0  0  0  0  0
   -5.5342    4.1085   -3.0203 C   0  0  0  0  0
   -4.3915    4.8158   -3.3892 C   0  0  0  0  0
   -3.3190    4.9245   -2.5025 C   0  0  0  0  0
    0.2898    0.3460   -1.3823 H   0  0  0  0  0
    0.3301   -1.1566   -0.4480 H   0  0  0  0  0
    0.9344   -1.1039   -2.1195 H   0  0  0  0  0
    4.5120    2.0768    0.3006 H   0  0  0  0  0
    4.0556   -4.3281   -0.8553 H   0  0  0  0  0
    6.2589   -4.8710   -0.4386 H   0  0  0  0  0
    8.5726   -5.4675   -0.0243 H   0  0  0  0  0
    9.4657   -1.3623    0.9347 H   0  0  0  0  0
    7.1639   -0.7552    0.5281 H   0  0  0  0  0
   10.7507   -4.9446    0.5831 H   0  0  0  0  0
   11.5925   -2.0940   -0.1627 H   0  0  0  0  0
   11.2974   -3.4158   -1.3015 H   0  0  0  0  0
   12.6223   -3.5318   -0.1328 H   0  0  0  0  0
   11.0809   -2.4923    2.3889 H   0  0  0  0  0
   12.1096   -3.9295    2.3441 H   0  0  0  0  0
   10.4296   -4.0605    2.8879 H   0  0  0  0  0
    0.5286    1.3412    0.9383 H   0  0  0  0  0
    0.4549    4.2544    0.4335 H   0  0  0  0  0
   -0.5163    3.3139    1.5809 H   0  0  0  0  0
   -1.7831    2.3047   -0.3435 H   0  0  0  0  0
   -0.8357    3.2561   -1.4747 H   0  0  0  0  0
   -1.6933    5.3791   -0.4420 H   0  0  0  0  0
   -2.5948    4.4591    0.7455 H   0  0  0  0  0
   -4.6052    3.1408    0.0990 H   0  0  0  0  0
   -6.4959    2.9549   -1.4776 H   0  0  0  0  0
   -6.3678    4.0234   -3.7123 H   0  0  0  0  0
   -4.3340    5.2818   -4.3694 H   0  0  0  0  0
   -2.4317    5.4753   -2.8072 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  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 25  1  0  0  0
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 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL491242

>  <PubChem CID>
44580035

>  <Formula>
C26H28N4O

>  <Molecular Weight>
412.537000

>  <IUPAC Name>
7-methyl-N-(3-phenylpropyl)-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=NC2=C(C=NN12)C3=CC=C(C=C3)C(C)C)C(=O)NCCCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=NC2=C(C=NN12)C3=CC=C(C=C3)C(C)C)C(=O)NCCCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H28N4O/c1-18(2)21-11-13-22(14-12-21)24-17-29-30-19(3)23(16-28-25(24)30)26(31)27-15-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-14,16-18H,7,10,15H2,1-3H3,(H,27,31)

>  <InChI Key>
CDPPEUVNQXWDKC-UHFFFAOYSA-N

