
 CHEMBL2381810

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.5661   -0.7076   -1.2199 C   0  0  0  0  0
    3.0454   -0.5443   -1.5300 C   0  0  0  0  0
    3.8437   -0.1856   -0.2772 C   0  0  0  0  0
    5.3297   -0.0141   -0.5950 C   0  0  0  0  0
    6.1315    0.3061    0.6683 C   0  0  0  0  0
    7.5502    0.5211    0.3438 N   0  0  0  0  0
    8.0419    1.7821    0.0251 C   0  0  0  0  0
    9.3241    2.0638   -0.2714 C   0  0  0  0  0
   10.3057    0.9489   -0.2685 C   0  0  0  0  0
   11.5041    1.0850   -0.4955 O   0  0  0  0  0
    9.7423   -0.3094    0.0155 N   0  0  0  0  0
    8.4094   -0.5401    0.3132 C   0  0  0  0  0
    8.2884   -1.8929    0.5116 C   0  0  0  0  0
    9.5900   -2.4247    0.3073 C   0  0  0  0  0
   10.4733   -1.4571    0.0207 N   0  0  0  0  0
   10.0043   -3.8888    0.3786 C   0  0  0  0  0
    9.7355   -4.4447    1.7915 C   0  0  0  0  0
    9.1922   -4.7125   -0.6428 C   0  0  0  0  0
   11.5022   -4.0902    0.0644 C   0  0  0  0  0
    9.6661    3.4807   -0.5688 C   0  0  0  0  0
    8.7912    4.3251   -0.7373 O   0  0  0  0  0
   11.0064    3.7747   -0.6204 N   0  0  0  0  0
   11.4879    5.1100   -0.9481 C   0  0  0  0  0
   11.6246    5.2835   -2.4652 C   0  0  0  0  0
   12.1623    6.6677   -2.8219 C   0  0  0  0  0
   13.4745    6.9680   -2.1028 C   0  0  0  0  0
   13.3479    6.7810   -0.5933 C   0  0  0  0  0
   12.8164    5.3937   -0.2404 C   0  0  0  0  0
    1.0189   -0.9933   -2.1237 H   0  0  0  0  0
    1.1388    0.2281   -0.8456 H   0  0  0  0  0
    1.4059   -1.4847   -0.4657 H   0  0  0  0  0
    3.1702    0.2366   -2.2891 H   0  0  0  0  0
    3.4279   -1.4780   -1.9586 H   0  0  0  0  0
    3.7170   -0.9726    0.4762 H   0  0  0  0  0
    3.4516    0.7426    0.1561 H   0  0  0  0  0
    5.4575    0.7901   -1.3303 H   0  0  0  0  0
    5.7160   -0.9295   -1.0593 H   0  0  0  0  0
    6.0181   -0.4973    1.4073 H   0  0  0  0  0
    5.7234    1.2064    1.1465 H   0  0  0  0  0
    7.2830    2.5634    0.0387 H   0  0  0  0  0
    7.3903   -2.4406    0.7568 H   0  0  0  0  0
   10.2906   -3.8815    2.5508 H   0  0  0  0  0
   10.0356   -5.4962    1.8682 H   0  0  0  0  0
    8.6724   -4.3875    2.0529 H   0  0  0  0  0
    9.3467   -4.3410   -1.6628 H   0  0  0  0  0
    8.1165   -4.6651   -0.4367 H   0  0  0  0  0
    9.4831   -5.7690   -0.6232 H   0  0  0  0  0
   11.7519   -3.7341   -0.9421 H   0  0  0  0  0
   11.7786   -5.1499    0.1158 H   0  0  0  0  0
   12.1374   -3.5501    0.7763 H   0  0  0  0  0
   11.6791    3.0084   -0.5915 H   0  0  0  0  0
   10.7452    5.8316   -0.5850 H   0  0  0  0  0
   10.6540    5.1331   -2.9534 H   0  0  0  0  0
   12.2971    4.5154   -2.8692 H   0  0  0  0  0
   12.3114    6.7380   -3.9053 H   0  0  0  0  0
   11.4176    7.4271   -2.5526 H   0  0  0  0  0
   14.2599    6.3056   -2.4865 H   0  0  0  0  0
   13.7877    7.9951   -2.3216 H   0  0  0  0  0
   14.3238    6.9346   -0.1191 H   0  0  0  0  0
   12.6723    7.5443   -0.1871 H   0  0  0  0  0
   13.5602    4.6355   -0.5174 H   0  0  0  0  0
   12.6847    5.3182    0.8458 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  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
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 17 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381810

>  <PubChem CID>
71680718

>  <Formula>
C22H34N4O2

>  <Molecular Weight>
386.540000

>  <IUPAC Name>
2-tert-butyl-N-cyclohexyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)N2C1=CC(=N2)C(C)(C)C)C(=O)NC3CCCCC3

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)N2C1=CC(=N2)C(C)(C)C)C(=O)NC3CCCCC3

>  <InChI Std. ID>
InChI=1S/C22H34N4O2/c1-5-6-10-13-25-15-17(20(27)23-16-11-8-7-9-12-16)21(28)26-19(25)14-18(24-26)22(2,3)4/h14-16H,5-13H2,1-4H3,(H,23,27)

>  <InChI Key>
DEHLXCFASOTFAD-UHFFFAOYSA-N

