
 CHEMBL1688085

 63 66  0  0  0  0  0  0  0  0999 V2000
    6.0561    1.9863    3.6493 C   0  0  0  0  0
    6.1917    3.4972    3.4868 C   0  0  0  0  0
    6.5663    4.0325    2.0614 C   0  0  0  0  0
    5.4207    3.7038    1.0549 C   0  0  0  0  0
    5.6709    4.1130   -0.3964 C   0  0  0  0  0
    6.7200    5.5854    2.1078 C   0  0  0  0  0
    7.6372    6.2456    1.2634 C   0  0  0  0  0
    7.7593    7.6338    1.2806 C   0  0  0  0  0
    6.9765    8.4130    2.1182 C   0  0  0  0  0
    6.0462    7.7933    2.9441 C   0  0  0  0  0
    5.9144    6.3985    2.9322 C   0  0  0  0  0
    8.6436    8.2263    0.4675 F   0  0  0  0  0
    7.8753    3.4511    1.6953 N   0  0  0  0  0
    8.1150    2.2393    1.0872 C   0  0  0  0  0
    7.2448    1.4883    0.6656 O   0  0  0  0  0
    9.5208    1.9250    0.9266 C   0  0  0  0  0
   10.5979    2.2998    1.7037 C   0  0  0  0  0
   10.6955    3.0024    2.8645 N   0  0  0  0  0
   11.9724    3.0244    3.5879 C   0  0  0  0  0
   13.1437    3.0803    2.5953 C   0  0  0  0  0
   13.0846    1.9099    1.5799 C   0  0  0  0  0
   11.7114    1.7935    1.0720 N   0  0  0  0  0
   11.4224    1.0392   -0.0056 N   0  0  0  0  0
   10.0918    1.1241   -0.0898 C   0  0  0  0  0
   14.0728    2.2095    0.4363 C   0  0  0  0  0
   13.4866    0.5816    2.2494 C   0  0  0  0  0
   11.9981    4.2061    4.5417 C   0  0  0  0  0
   12.6502    4.0895    5.7797 C   0  0  0  0  0
   12.6772    5.1620    6.6737 C   0  0  0  0  0
   12.0558    6.3643    6.3427 C   0  0  0  0  0
   11.4186    6.5019    5.1122 C   0  0  0  0  0
   11.3986    5.4345    4.2136 C   0  0  0  0  0
    5.7729    1.7557    4.6825 H   0  0  0  0  0
    6.9959    1.4661    3.4512 H   0  0  0  0  0
    5.2763    1.5762    3.0026 H   0  0  0  0  0
    6.9437    3.8433    4.2097 H   0  0  0  0  0
    5.2326    3.9181    3.8095 H   0  0  0  0  0
    4.4890    4.1833    1.3843 H   0  0  0  0  0
    5.2052    2.6311    1.0604 H   0  0  0  0  0
    5.4943    5.1830   -0.5407 H   0  0  0  0  0
    4.9799    3.5767   -1.0556 H   0  0  0  0  0
    6.6867    3.8826   -0.7286 H   0  0  0  0  0
    8.2571    5.6960    0.5598 H   0  0  0  0  0
    7.0853    9.4925    2.1112 H   0  0  0  0  0
    5.4120    8.3923    3.5936 H   0  0  0  0  0
    5.1507    5.9718    3.5772 H   0  0  0  0  0
    8.6984    3.9400    2.0292 H   0  0  0  0  0
    9.8984    2.9962    3.5025 H   0  0  0  0  0
   12.0288    2.1051    4.1843 H   0  0  0  0  0
   14.1014    3.0697    3.1323 H   0  0  0  0  0
   13.1084    4.0356    2.0510 H   0  0  0  0  0
    9.5804    0.6135   -0.8969 H   0  0  0  0  0
   13.7901    3.1192   -0.1060 H   0  0  0  0  0
   14.1083    1.3925   -0.2938 H   0  0  0  0  0
   15.0890    2.3487    0.8224 H   0  0  0  0  0
   12.7767    0.2829    3.0282 H   0  0  0  0  0
   14.4796    0.6531    2.7062 H   0  0  0  0  0
   13.5164   -0.2364    1.5194 H   0  0  0  0  0
   13.1410    3.1599    6.0603 H   0  0  0  0  0
   13.1819    5.0592    7.6311 H   0  0  0  0  0
   12.0713    7.1961    7.0421 H   0  0  0  0  0
   10.9368    7.4402    4.8491 H   0  0  0  0  0
   10.9044    5.5661    3.2526 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3 13  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1688085

>  <PubChem CID>
136059356

>  <Formula>
C26H31FN4O

>  <Molecular Weight>
434.559000

>  <IUPAC Name>
N-[3-(3-fluorophenyl)pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(CC)(C1=CC(=CC=C1)F)NC(=O)C2=C3NC(CC(N3N=C2)(C)C)C4=CC=CC=C4

>  <Isomeric SMILES>
CCC(CC)(C1=CC(=CC=C1)F)NC(=O)C2=C3NC(CC(N3N=C2)(C)C)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H31FN4O/c1-5-26(6-2,19-13-10-14-20(27)15-19)30-24(32)21-17-28-31-23(21)29-22(16-25(31,3)4)18-11-8-7-9-12-18/h7-15,17,22,29H,5-6,16H2,1-4H3,(H,30,32)

>  <InChI Key>
AFJKHMXICXLERW-UHFFFAOYSA-N

