
 CHEMBL3617505

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.8070   -0.0733   -0.0984 C   0  0  0  0  0
    2.2625   -0.2746    0.3247 C   0  0  0  0  0
    2.3530   -1.3458    1.4211 C   0  0  0  0  0
    3.6765   -1.4733    2.0649 N   0  0  0  0  0
    4.4168   -0.2958    2.3446 C   0  0  0  0  0
    5.4041   -0.2425    3.0712 O   0  0  0  0  0
    3.9117    0.9059    1.7256 C   0  0  0  0  0
    4.2977    2.2227    1.8642 C   0  0  0  0  0
    3.4423    2.9626    1.0103 C   0  0  0  0  0
    2.5895    2.1536    0.3591 N   0  0  0  0  0
    2.8990    0.9298    0.8191 N   0  0  0  0  0
    3.3986    4.4473    0.7977 C   0  0  0  0  0
    4.4775    5.1109    1.4676 O   0  0  0  0  0
    4.4775    6.4775    1.4534 C   0  0  0  0  0
    3.5754    7.2937    0.7684 C   0  0  0  0  0
    3.6881    8.6865    0.8501 C   0  0  0  0  0
    4.7038    9.2611    1.6118 C   0  0  0  0  0
    5.6122    8.4555    2.2914 C   0  0  0  0  0
    5.4971    7.0659    2.2089 C   0  0  0  0  0
    4.8346   10.9733    1.7113 Cl  0  0  0  0  0
    4.0339   -2.7473    2.6510 C   0  0  0  0  0
    5.3514   -3.0358    3.0486 C   0  0  0  0  0
    5.6903   -4.2619    3.6358 C   0  0  0  0  0
    4.7162   -5.2284    3.8159 C   0  0  0  0  0
    3.4109   -4.9921    3.4172 C   0  0  0  0  0
    3.0734   -3.7605    2.8404 C   0  0  0  0  0
    5.0358   -6.4006    4.3782 F   0  0  0  0  0
    0.3674   -1.0172   -0.4377 H   0  0  0  0  0
    0.7283    0.6440   -0.9223 H   0  0  0  0  0
    0.1995    0.3063    0.7312 H   0  0  0  0  0
    2.8568   -0.5845   -0.5445 H   0  0  0  0  0
    1.6345   -1.1325    2.2239 H   0  0  0  0  0
    2.0813   -2.2958    0.9476 H   0  0  0  0  0
    5.0869    2.5990    2.5021 H   0  0  0  0  0
    2.4396    4.8113    1.1878 H   0  0  0  0  0
    3.4622    4.6494   -0.2787 H   0  0  0  0  0
    2.7745    6.8845    0.1611 H   0  0  0  0  0
    2.9801    9.3156    0.3167 H   0  0  0  0  0
    6.4078    8.8966    2.8853 H   0  0  0  0  0
    6.2062    6.4356    2.7410 H   0  0  0  0  0
    6.1611   -2.3265    2.9011 H   0  0  0  0  0
    6.7109   -4.4580    3.9494 H   0  0  0  0  0
    2.6579   -5.7592    3.5666 H   0  0  0  0  0
    2.0281   -3.6190    2.5846 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 11  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 21  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3617505

>  <PubChem CID>
122190321

>  <Formula>
C20H17ClFN3O2

>  <Molecular Weight>
385.823000

>  <IUPAC Name>
(7R)-2-[(4-chlorophenoxy)methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(C(=O)C2=CC(=NN12)COC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@@H]1CN(C(=O)C2=CC(=NN12)COC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H17ClFN3O2/c1-13-11-24(17-6-4-15(22)5-7-17)20(26)19-10-16(23-25(13)19)12-27-18-8-2-14(21)3-9-18/h2-10,13H,11-12H2,1H3/t13-/m1/s1

>  <InChI Key>
BLLHYNOHSXJZLV-CYBMUJFWSA-N

