
 CHEMBL3633978

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.0696   -1.2180    1.3136 C   0  0  0  0  0
    2.3780   -0.1025    0.5984 C   0  0  0  0  0
    1.1914   -0.1878    0.2984 O   0  0  0  0  0
    3.0665    1.1283    0.2698 N   0  0  0  0  0
    2.2290    2.2082   -0.3492 C   0  0  0  0  0
    2.7175    3.5876    0.1315 C   0  0  0  0  0
    4.2070    3.7982   -0.1116 C   0  0  0  0  0
    4.9703    2.6338    0.2831 N   0  0  0  0  0
    4.4260    1.3868    0.4616 C   0  0  0  0  0
    5.4962    0.5708    0.7288 C   0  0  0  0  0
    6.6454    1.4073    0.6314 C   0  0  0  0  0
    6.3051    2.6799    0.3789 N   0  0  0  0  0
    8.0888    1.0003    0.7183 C   0  0  0  0  0
    8.2089   -0.4238    0.8115 O   0  0  0  0  0
    9.4694   -0.9500    0.7637 C   0  0  0  0  0
   10.6610   -0.2282    0.6856 C   0  0  0  0  0
   11.8857   -0.9018    0.6391 C   0  0  0  0  0
   11.9247   -2.2947    0.6740 C   0  0  0  0  0
   10.7387   -3.0190    0.7557 C   0  0  0  0  0
    9.5166   -2.3469    0.8003 C   0  0  0  0  0
    2.1876    2.0887   -1.8684 C   0  0  0  0  0
    3.2531    1.5834   -2.6344 C   0  0  0  0  0
    3.1749    1.5257   -4.0277 C   0  0  0  0  0
    2.0288    1.9661   -4.6806 C   0  0  0  0  0
    0.9603    2.4646   -3.9440 C   0  0  0  0  0
    1.0389    2.5288   -2.5502 C   0  0  0  0  0
    3.7389   -1.7433    0.6295 H   0  0  0  0  0
    2.3194   -1.9351    1.6644 H   0  0  0  0  0
    3.5955   -0.8448    2.1950 H   0  0  0  0  0
    1.2038    2.1045    0.0306 H   0  0  0  0  0
    2.5308    3.6564    1.2120 H   0  0  0  0  0
    2.1468    4.3964   -0.3398 H   0  0  0  0  0
    4.5709    4.6517    0.4702 H   0  0  0  0  0
    4.4201    3.9802   -1.1700 H   0  0  0  0  0
    5.5319   -0.4951    0.8873 H   0  0  0  0  0
    8.5353    1.4666    1.6047 H   0  0  0  0  0
    8.5933    1.3583   -0.1885 H   0  0  0  0  0
   10.6800    0.8560    0.6599 H   0  0  0  0  0
   12.8129   -0.3373    0.5760 H   0  0  0  0  0
   12.8789   -2.8144    0.6387 H   0  0  0  0  0
   10.7638   -4.1052    0.7846 H   0  0  0  0  0
    8.5944   -2.9190    0.8629 H   0  0  0  0  0
    4.1680    1.2222   -2.1754 H   0  0  0  0  0
    4.0102    1.1335   -4.6034 H   0  0  0  0  0
    1.9684    1.9155   -5.7662 H   0  0  0  0  0
    0.0617    2.8014   -4.4554 H   0  0  0  0  0
    0.1828    2.9205   -2.0027 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3633978

>  <PubChem CID>
122195727

>  <Formula>
C21H21N3O2

>  <Molecular Weight>
347.418000

>  <IUPAC Name>
1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)N1C(CCN2C1=CC(=N2)COC3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(=O)N1C(CCN2C1=CC(=N2)COC3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H21N3O2/c1-16(25)24-20(17-8-4-2-5-9-17)12-13-23-21(24)14-18(22-23)15-26-19-10-6-3-7-11-19/h2-11,14,20H,12-13,15H2,1H3

>  <InChI Key>
ARMOVYXWYVHALH-UHFFFAOYSA-N

