
 CHEMBL3675730

 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.3654    5.2906    3.2897 C   0  0  0  0  0
   -0.3282    3.8040    3.6107 C   0  0  0  0  0
    1.0566    3.2481    3.5488 C   0  0  0  0  0
    1.8365    3.3257    4.6323 N   0  0  0  0  0
    3.0128    2.7629    4.2640 N   0  0  0  0  0
    4.1742    2.6133    5.0358 C   0  0  0  0  0
    5.2462    2.0089    4.4924 C   0  0  0  0  0
    5.1019    1.5419    3.0784 C   0  0  0  0  0
    4.0404    1.7043    2.3440 N   0  0  0  0  0
    2.9731    2.3202    2.9395 C   0  0  0  0  0
    1.7170    2.6333    2.4506 C   0  0  0  0  0
    1.2198    2.4129    1.0614 C   0  0  0  0  0
    0.5002    1.0845    1.0411 C   0  0  0  0  0
    1.2025   -0.1219    1.1859 C   0  0  0  0  0
    0.5353   -1.3505    1.1806 C   0  0  0  0  0
   -0.8490   -1.3927    1.0306 C   0  0  0  0  0
   -1.5490   -0.2039    0.8216 C   0  0  0  0  0
   -0.8838    1.0256    0.8299 C   0  0  0  0  0
   -1.6198   -2.5220    1.0644 O   0  0  0  0  0
   -1.0277   -3.6769    1.6648 C   0  0  0  0  0
   -2.1459   -4.6066    2.1688 C   0  0  0  0  0
   -3.0900   -5.0726    1.0496 C   0  0  0  0  0
   -2.4428   -6.1217    0.1470 C   0  0  0  0  0
   -1.9463   -7.2667    0.9142 N   0  0  0  0  0
   -0.9737   -6.8518    1.9251 C   0  0  0  0  0
   -1.5643   -5.8282    2.8953 C   0  0  0  0  0
    6.2836    0.8377    2.4604 C   0  0  0  0  0
    4.1674    3.1505    6.4329 C   0  0  0  0  0
   -1.3921    5.6655    3.3441 H   0  0  0  0  0
    0.0173    5.4873    2.2825 H   0  0  0  0  0
    0.2435    5.8634    3.9975 H   0  0  0  0  0
   -0.9810    3.2671    2.9147 H   0  0  0  0  0
   -0.7461    3.6413    4.6120 H   0  0  0  0  0
    6.1816    1.8565    5.0150 H   0  0  0  0  0
    2.0420    2.3999    0.3365 H   0  0  0  0  0
    0.5498    3.2278    0.7638 H   0  0  0  0  0
    2.2834   -0.1109    1.3147 H   0  0  0  0  0
    1.1264   -2.2524    1.2968 H   0  0  0  0  0
   -2.6248   -0.2337    0.6678 H   0  0  0  0  0
   -1.4590    1.9350    0.6740 H   0  0  0  0  0
   -0.4162   -3.3951    2.5316 H   0  0  0  0  0
   -0.3909   -4.1722    0.9241 H   0  0  0  0  0
   -2.7472   -4.0276    2.8827 H   0  0  0  0  0
   -3.4335   -4.2250    0.4462 H   0  0  0  0  0
   -3.9887   -5.5064    1.5085 H   0  0  0  0  0
   -3.1845   -6.4814   -0.5750 H   0  0  0  0  0
   -1.6282   -5.6829   -0.4401 H   0  0  0  0  0
   -2.7356   -7.7162    1.3798 H   0  0  0  0  0
   -0.6519   -7.7361    2.4863 H   0  0  0  0  0
   -0.0759   -6.4547    1.4376 H   0  0  0  0  0
   -2.3626   -6.3076    3.4770 H   0  0  0  0  0
   -0.7988   -5.5176    3.6162 H   0  0  0  0  0
    7.0591    0.6289    3.2013 H   0  0  0  0  0
    6.7032    1.4665    1.6701 H   0  0  0  0  0
    5.9520   -0.1093    2.0240 H   0  0  0  0  0
    5.1331    3.0029    6.9286 H   0  0  0  0  0
    3.4048    2.6496    7.0380 H   0  0  0  0  0
    3.9619    4.2264    6.4313 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  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675730

>  <PubChem CID>
68379289

>  <Formula>
C23H30N4O

>  <Molecular Weight>
378.520000

>  <IUPAC Name>
2-ethyl-5,7-dimethyl-3-[[4-(piperidin-4-ylmethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)OCC4CCNCC4)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)OCC4CCNCC4)C)C

>  <InChI Std. ID>
InChI=1S/C23H30N4O/c1-4-22-21(23-25-16(2)13-17(3)27(23)26-22)14-18-5-7-20(8-6-18)28-15-19-9-11-24-12-10-19/h5-8,13,19,24H,4,9-12,14-15H2,1-3H3

>  <InChI Key>
GUAFIVUOZNYXFL-UHFFFAOYSA-N

