
 CHEMBL2381803

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.1937    1.4125    2.0874 C   0  0  0  0  0
    2.7062    1.5612    2.0719 C   0  0  0  0  0
    3.2565    1.5828    0.6454 C   0  0  0  0  0
    4.7770    1.7346    0.6488 C   0  0  0  0  0
    5.3535    1.7385   -0.7712 C   0  0  0  0  0
    6.8161    1.9056   -0.7226 N   0  0  0  0  0
    7.4012    3.1681   -0.6835 C   0  0  0  0  0
    8.7037    3.4152   -0.4491 C   0  0  0  0  0
    9.6038    2.2577   -0.2058 C   0  0  0  0  0
   10.7985    2.3566    0.0537 O   0  0  0  0  0
    8.9624    1.0089   -0.2753 N   0  0  0  0  0
    7.6120    0.8129   -0.5183 C   0  0  0  0  0
    7.4063   -0.5447   -0.4741 C   0  0  0  0  0
    8.6770   -1.1023   -0.2003 C   0  0  0  0  0
    9.6224   -0.1639   -0.0738 N   0  0  0  0  0
    9.0166   -2.5374   -0.0414 C   0  0  0  0  0
    9.1451    4.8351   -0.3950 C   0  0  0  0  0
    8.4054    5.7434   -0.7623 O   0  0  0  0  0
   10.4002    5.0396    0.1216 N   0  0  0  0  0
   11.0109    6.3531    0.3279 C   0  0  0  0  0
   11.3746    7.0009   -1.0127 C   0  0  0  0  0
   12.0850    8.3507   -0.9057 C   0  0  0  0  0
   11.1456    9.4791   -0.4937 C   0  0  0  0  0
   10.9590    9.6570    1.0103 C   0  0  0  0  0
   10.9331    8.3939    1.8649 C   0  0  0  0  0
   10.1572    7.2254    1.2644 C   0  0  0  0  0
    0.8255    1.3995    3.1181 H   0  0  0  0  0
    0.8863    0.4792    1.6051 H   0  0  0  0  0
    0.7124    2.2454    1.5652 H   0  0  0  0  0
    3.1539    0.7309    2.6308 H   0  0  0  0  0
    2.9816    2.4864    2.5915 H   0  0  0  0  0
    2.8048    2.4121    0.0879 H   0  0  0  0  0
    2.9796    0.6554    0.1297 H   0  0  0  0  0
    5.2232    0.9176    1.2293 H   0  0  0  0  0
    5.0504    2.6661    1.1605 H   0  0  0  0  0
    4.9064    2.5566   -1.3507 H   0  0  0  0  0
    5.0837    0.8155   -1.2990 H   0  0  0  0  0
    6.6948    3.9823   -0.8421 H   0  0  0  0  0
    6.4753   -1.0741   -0.6157 H   0  0  0  0  0
   10.0977   -2.7028   -0.0896 H   0  0  0  0  0
    8.5496   -3.1322   -0.8330 H   0  0  0  0  0
    8.6566   -2.9060    0.9243 H   0  0  0  0  0
   10.9747    4.2231    0.3346 H   0  0  0  0  0
   11.9508    6.1266    0.8489 H   0  0  0  0  0
   10.4832    7.1094   -1.6426 H   0  0  0  0  0
   12.0356    6.3122   -1.5564 H   0  0  0  0  0
   12.9519    8.2891   -0.2380 H   0  0  0  0  0
   12.4781    8.5906   -1.9019 H   0  0  0  0  0
   11.5351   10.4247   -0.8922 H   0  0  0  0  0
   10.1666    9.3402   -0.9692 H   0  0  0  0  0
   11.7577   10.3050    1.3935 H   0  0  0  0  0
   10.0270   10.2146    1.1702 H   0  0  0  0  0
   11.9590    8.0842    2.0987 H   0  0  0  0  0
   10.4778    8.6579    2.8282 H   0  0  0  0  0
    9.8157    6.5951    2.0968 H   0  0  0  0  0
    9.2506    7.5861    0.7657 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 17  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 39  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 26  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  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 25  1  0  0  0
 24 51  1  0  0  0
 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 55  1  0  0  0
 26 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381803

>  <PubChem CID>
71683077

>  <Formula>
C20H30N4O2

>  <Molecular Weight>
358.486000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)N2C1=CC(=N2)C)C(=O)NC3CCCCCC3

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)N2C1=CC(=N2)C)C(=O)NC3CCCCCC3

>  <InChI Std. ID>
InChI=1S/C20H30N4O2/c1-3-4-9-12-23-14-17(20(26)24-18(23)13-15(2)22-24)19(25)21-16-10-7-5-6-8-11-16/h13-14,16H,3-12H2,1-2H3,(H,21,25)

>  <InChI Key>
DDHXSHRUWMYUJU-UHFFFAOYSA-N

