
 CHEMBL2381791

 71 76  0  0  0  0  0  0  0  0999 V2000
    1.5414    0.6489    1.1200 C   0  0  0  0  0
    1.9129    1.9782    0.4820 C   0  0  0  0  0
    3.4234    2.1962    0.3573 C   0  0  0  0  0
    4.1084    1.1967   -0.5827 C   0  0  0  0  0
    5.5658    1.5607   -0.8985 C   0  0  0  0  0
    6.4382    1.4246    0.2803 N   0  0  0  0  0
    6.7131    2.5034    1.1124 C   0  0  0  0  0
    7.4458    2.4527    2.2403 C   0  0  0  0  0
    8.0044    1.1414    2.6521 C   0  0  0  0  0
    8.6342    0.9566    3.6893 O   0  0  0  0  0
    7.7592    0.1020    1.7341 N   0  0  0  0  0
    7.0127    0.2201    0.5732 C   0  0  0  0  0
    7.0724   -1.0050   -0.0428 C   0  0  0  0  0
    7.8907   -1.8160    0.7917 C   0  0  0  0  0
    8.2585   -1.1507    1.8990 N   0  0  0  0  0
    8.3282   -3.1911    0.5412 C   0  0  0  0  0
    8.5351   -3.6504   -0.7672 C   0  0  0  0  0
    8.9746   -4.9575   -1.0035 C   0  0  0  0  0
    9.2216   -5.8270    0.0640 C   0  0  0  0  0
    8.9985   -5.3776    1.3700 C   0  0  0  0  0
    8.5662   -4.0685    1.6066 C   0  0  0  0  0
    9.6695   -7.2359   -0.1910 C   0  0  0  0  0
    7.6339    3.7250    2.9856 C   0  0  0  0  0
    7.3304    4.7969    2.4671 O   0  0  0  0  0
    8.1394    3.6107    4.2566 N   0  0  0  0  0
    8.3959    4.7496    5.1488 C   0  0  0  0  0
    8.8597    4.2185    6.5321 C   0  0  0  0  0
    9.1410    5.3804    7.5021 C   0  0  0  0  0
    7.8612    6.2107    7.6877 C   0  0  0  0  0
    7.3982    6.7669    6.3338 C   0  0  0  0  0
    7.1154    5.5963    5.3789 C   0  0  0  0  0
    8.5061    7.6498    5.7345 C   0  0  0  0  0
    9.7948    6.8306    5.5506 C   0  0  0  0  0
   10.2417    6.2770    6.9129 C   0  0  0  0  0
    9.5183    5.6599    4.5908 C   0  0  0  0  0
    0.4567    0.5880    1.2556 H   0  0  0  0  0
    2.0119    0.5393    2.1021 H   0  0  0  0  0
    1.8444   -0.1950    0.4936 H   0  0  0  0  0
    1.4949    2.7868    1.0940 H   0  0  0  0  0
    1.4420    2.0539   -0.5049 H   0  0  0  0  0
    3.8733    2.1436    1.3551 H   0  0  0  0  0
    3.5897    3.2145   -0.0152 H   0  0  0  0  0
    3.5549    1.1673   -1.5293 H   0  0  0  0  0
    4.0631    0.1894   -0.1538 H   0  0  0  0  0
    5.6146    2.5856   -1.2887 H   0  0  0  0  0
    5.9272    0.9225   -1.7145 H   0  0  0  0  0
    6.2704    3.4389    0.7729 H   0  0  0  0  0
    6.6179   -1.2849   -0.9815 H   0  0  0  0  0
    8.3809   -2.9937   -1.6195 H   0  0  0  0  0
    9.1341   -5.2880   -2.0277 H   0  0  0  0  0
    9.1685   -6.0391    2.2167 H   0  0  0  0  0
    8.4165   -3.7351    2.6319 H   0  0  0  0  0
   10.2794   -7.6086    0.6387 H   0  0  0  0  0
   10.2849   -7.2920   -1.0953 H   0  0  0  0  0
    8.8005   -7.8894   -0.3131 H   0  0  0  0  0
    8.4540    2.6889    4.5634 H   0  0  0  0  0
    9.7641    3.6060    6.4184 H   0  0  0  0  0
    8.0935    3.5575    6.9586 H   0  0  0  0  0
    9.4662    4.9842    8.4704 H   0  0  0  0  0
    7.0711    5.5901    8.1279 H   0  0  0  0  0
    8.0453    7.0354    8.3872 H   0  0  0  0  0
    6.4867    7.3598    6.4691 H   0  0  0  0  0
    6.3150    4.9641    5.7855 H   0  0  0  0  0
    6.7323    6.0050    4.4378 H   0  0  0  0  0
    8.6977    8.5065    6.3919 H   0  0  0  0  0
    8.1805    8.0566    4.7689 H   0  0  0  0  0
   10.5824    7.4694    5.1355 H   0  0  0  0  0
   11.1710    5.7056    6.7998 H   0  0  0  0  0
   10.4585    7.1046    7.5998 H   0  0  0  0  0
    9.2461    6.0591    3.6066 H   0  0  0  0  0
   10.4365    5.0764    4.4409 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 23  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
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 14 15  2  0  0  0
 14 16  1  0  0  0
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 16 21  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 35  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
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 29 61  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381791

>  <PubChem CID>
71681039

>  <Formula>
C29H36N4O2

>  <Molecular Weight>
472.633000

>  <IUPAC Name>
N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)N2C1=CC(=N2)C3=CC=C(C=C3)C)C(=O)NC45CC6CC(C4)CC(C6)C5

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)N2C1=CC(=N2)C3=CC=C(C=C3)C)C(=O)NC45CC6CC(C4)CC(C6)C5

>  <InChI Std. ID>
InChI=1S/C29H36N4O2/c1-3-4-5-10-32-18-24(27(34)30-29-15-20-11-21(16-29)13-22(12-20)17-29)28(35)33-26(32)14-25(31-33)23-8-6-19(2)7-9-23/h6-9,14,18,20-22H,3-5,10-13,15-17H2,1-2H3,(H,30,34)

>  <InChI Key>
AFLFDWFMPIVDTL-UHFFFAOYSA-N

