
 CHEMBL3260513

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.0257    0.6974    0.3745 C   0  0  0  0  0
    2.0462    0.9442   -0.7200 C   0  0  0  0  0
    2.9509    1.9857   -0.3260 O   0  0  0  0  0
    4.0452    1.5941    0.3932 C   0  0  0  0  0
    4.2760    0.4378    0.7298 O   0  0  0  0  0
    4.8993    2.8179    0.7585 C   0  0  0  0  0
    4.3869    3.5132    2.0171 C   0  0  0  0  0
    4.1872    2.8203    3.2225 C   0  0  0  0  0
    3.7265    3.4863    4.3604 C   0  0  0  0  0
    3.4461    4.8495    4.3070 C   0  0  0  0  0
    3.6316    5.5498    3.1176 C   0  0  0  0  0
    4.1061    4.8893    1.9822 C   0  0  0  0  0
    6.3857    2.4855    0.8247 C   0  0  0  0  0
    6.9144    1.5219    1.6053 C   0  0  0  0  0
    8.3839    1.3355    1.5335 C   0  0  0  0  0
    9.2021    2.0042    0.7841 N   0  0  0  0  0
    8.6413    2.9699   -0.0114 C   0  0  0  0  0
    9.1953    3.8546   -0.9227 C   0  0  0  0  0
    8.0935    4.5931   -1.3995 C   0  0  0  0  0
    6.9330    4.2254   -0.8596 N   0  0  0  0  0
    7.2569    3.2257    0.0021 N   0  0  0  0  0
   10.6089    3.9680   -1.2600 C   0  0  0  0  0
   11.4650    2.8573   -1.2234 C   0  0  0  0  0
   12.8192    2.9824   -1.5521 C   0  0  0  0  0
   13.3277    4.2217   -1.9284 C   0  0  0  0  0
   12.4938    5.3351   -1.9802 C   0  0  0  0  0
   11.1403    5.2083   -1.6480 C   0  0  0  0  0
   14.9926    4.3784   -2.3313 Cl  0  0  0  0  0
    0.3068   -0.0673    0.0679 H   0  0  0  0  0
    0.4828    1.6188    0.6079 H   0  0  0  0  0
    1.5116    0.3713    1.2992 H   0  0  0  0  0
    1.5382    1.2876   -1.6271 H   0  0  0  0  0
    2.5856    0.0267   -0.9814 H   0  0  0  0  0
    4.7374    3.5034   -0.0849 H   0  0  0  0  0
    4.3818    1.7526    3.2939 H   0  0  0  0  0
    3.5833    2.9397    5.2893 H   0  0  0  0  0
    3.0818    5.3653    5.1912 H   0  0  0  0  0
    3.4084    6.6124    3.0727 H   0  0  0  0  0
    4.2487    5.4586    1.0647 H   0  0  0  0  0
    6.3526    0.8741    2.2635 H   0  0  0  0  0
    8.7870    0.5454    2.1887 H   0  0  0  0  0
    8.0899    5.3892   -2.1336 H   0  0  0  0  0
   11.0905    1.8762   -0.9393 H   0  0  0  0  0
   13.4647    2.1090   -1.5091 H   0  0  0  0  0
   12.8884    6.3043   -2.2722 H   0  0  0  0  0
   10.5143    6.0968   -1.6822 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  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
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 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
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 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3260513

>  <PubChem CID>
66964621

>  <Formula>
C22H18ClN3O2

>  <Molecular Weight>
391.855000

>  <IUPAC Name>
ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-phenylacetate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C(C1=CC=CC=C1)C2=CC=NC3=C(C=NN23)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCOC(=O)C(C1=CC=CC=C1)C2=CC=NC3=C(C=NN23)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H18ClN3O2/c1-2-28-22(27)20(16-6-4-3-5-7-16)19-12-13-24-21-18(14-25-26(19)21)15-8-10-17(23)11-9-15/h3-14,20H,2H2,1H3

>  <InChI Key>
AYNDWTZJYBGAPE-UHFFFAOYSA-N

