
 CHEMBL3260516

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.6885    2.7928    3.8183 C   0  0  0  0  0
    2.0583    1.7431    3.1594 C   0  0  0  0  0
    2.8243    0.7818    2.5041 C   0  0  0  0  0
    4.2253    0.8307    2.4870 C   0  0  0  0  0
    4.8459    1.8902    3.1658 C   0  0  0  0  0
    4.0813    2.8644    3.8218 C   0  0  0  0  0
    6.5628    2.0721    3.2173 Cl  0  0  0  0  0
    4.9799   -0.2155    1.6955 C   0  0  0  0  0
    4.9750    0.0596    0.1818 C   0  0  0  0  0
    5.7211    1.3114   -0.2097 C   0  0  0  0  0
    5.0921    2.4814   -0.4235 C   0  0  0  0  0
    5.9612    3.6345   -0.7634 C   0  0  0  0  0
    7.2488    3.6078   -0.9116 N   0  0  0  0  0
    7.8554    2.3896   -0.7296 C   0  0  0  0  0
    9.1769    1.9828   -0.8284 C   0  0  0  0  0
    9.1400    0.6109   -0.4988 C   0  0  0  0  0
    7.9179    0.1622   -0.2186 N   0  0  0  0  0
    7.1171    1.2492   -0.3652 N   0  0  0  0  0
   10.3136    2.8248   -1.1845 C   0  0  0  0  0
   11.5976    2.5088   -0.7120 C   0  0  0  0  0
   12.7022    3.2978   -1.0539 C   0  0  0  0  0
   12.5324    4.4112   -1.8719 C   0  0  0  0  0
   11.2696    4.7398   -2.3537 C   0  0  0  0  0
   10.1678    3.9471   -2.0140 C   0  0  0  0  0
   13.8888    5.3831   -2.2895 Cl  0  0  0  0  0
    2.1873   -0.2048    1.8560 F   0  0  0  0  0
    2.1010    3.5522    4.3283 H   0  0  0  0  0
    0.9751    1.6667    3.1454 H   0  0  0  0  0
    4.5716    3.6876    4.3377 H   0  0  0  0  0
    4.5046   -1.1894    1.8751 H   0  0  0  0  0
    6.0038   -0.3350    2.0652 H   0  0  0  0  0
    3.9384    0.1248   -0.1755 H   0  0  0  0  0
    5.4025   -0.8053   -0.3412 H   0  0  0  0  0
    4.0264    2.6347   -0.3308 H   0  0  0  0  0
    5.4331    4.5940   -0.8927 H   0  0  0  0  0
    9.9646   -0.0894   -0.4594 H   0  0  0  0  0
   11.7569    1.6531   -0.0601 H   0  0  0  0  0
   13.6871    3.0387   -0.6750 H   0  0  0  0  0
   11.1292    5.6074   -2.9926 H   0  0  0  0  0
    9.1936    4.2208   -2.4127 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3260516

>  <PubChem CID>
90656491

>  <Formula>
C20H14Cl2FN3

>  <Molecular Weight>
386.251000

>  <IUPAC Name>
7-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=C(C(=C1)Cl)CCC2=CC=NC3=C(C=NN23)C4=CC=C(C=C4)Cl)F

>  <Isomeric SMILES>
C1=CC(=C(C(=C1)Cl)CCC2=CC=NC3=C(C=NN23)C4=CC=C(C=C4)Cl)F

>  <InChI Std. ID>
InChI=1S/C20H14Cl2FN3/c21-14-6-4-13(5-7-14)17-12-25-26-15(10-11-24-20(17)26)8-9-16-18(22)2-1-3-19(16)23/h1-7,10-12H,8-9H2

>  <InChI Key>
BHSNKLTYEWRKTN-UHFFFAOYSA-N

