
 CHEMBL3260506

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.3725    0.1500    1.7436 C   0  0  0  0  0
    2.7199    0.1562    2.4411 C   0  0  0  0  0
    3.3869    1.3958    2.1635 O   0  0  0  0  0
    4.2412    1.3940    1.1066 C   0  0  0  0  0
    4.4734    0.4182    0.3997 O   0  0  0  0  0
    4.8095    2.7837    0.8130 C   0  0  0  0  0
    4.3977    3.8861    1.8225 C   0  0  0  0  0
    4.6935    5.2940    1.3403 C   0  0  0  0  0
    3.8412    5.8586    0.3802 C   0  0  0  0  0
    4.0364    7.1418   -0.1248 C   0  0  0  0  0
    5.1142    7.8985    0.3192 C   0  0  0  0  0
    5.9781    7.3653    1.2741 C   0  0  0  0  0
    5.7661    6.0787    1.7895 C   0  0  0  0  0
    6.8687    5.5439    3.0020 Cl  0  0  0  0  0
    2.7988    5.1480   -0.0758 F   0  0  0  0  0
    6.3071    2.6637    0.6013 C   0  0  0  0  0
    6.8832    2.8861   -0.5949 C   0  0  0  0  0
    8.3644    2.7847   -0.6343 C   0  0  0  0  0
    9.1456    2.5904    0.3821 N   0  0  0  0  0
    8.5256    2.4172    1.5939 C   0  0  0  0  0
    9.0033    2.3687    2.8941 C   0  0  0  0  0
    7.8617    2.0723    3.6695 C   0  0  0  0  0
    6.7392    2.0092    2.9543 N   0  0  0  0  0
    7.1265    2.3471    1.6985 N   0  0  0  0  0
   10.3717    2.6341    3.3180 C   0  0  0  0  0
   10.8714    2.0680    4.5002 C   0  0  0  0  0
   12.1555    2.3871    4.9575 C   0  0  0  0  0
   12.9495    3.2753    4.2361 C   0  0  0  0  0
   12.4732    3.8448    3.0602 C   0  0  0  0  0
   11.1894    3.5268    2.6069 C   0  0  0  0  0
   14.5209    3.6799    4.8067 Cl  0  0  0  0  0
    0.8271   -0.7738    1.9548 H   0  0  0  0  0
    1.4926    0.2493    0.6599 H   0  0  0  0  0
    0.7670    1.0005    2.0745 H   0  0  0  0  0
    3.3235   -0.7099    2.1477 H   0  0  0  0  0
    2.5782    0.0986    3.5251 H   0  0  0  0  0
    4.3396    3.0508   -0.1457 H   0  0  0  0  0
    4.8244    3.7136    2.8149 H   0  0  0  0  0
    3.3132    3.8352    1.9959 H   0  0  0  0  0
    3.3432    7.5411   -0.8590 H   0  0  0  0  0
    5.2791    8.9010   -0.0675 H   0  0  0  0  0
    6.8177    7.9628    1.6248 H   0  0  0  0  0
    6.3518    3.1349   -1.5027 H   0  0  0  0  0
    8.8146    2.9077   -1.6335 H   0  0  0  0  0
    7.7970    1.9314    4.7409 H   0  0  0  0  0
   10.2707    1.3742    5.0835 H   0  0  0  0  0
   12.5248    1.9444    5.8785 H   0  0  0  0  0
   13.0839    4.5426    2.4942 H   0  0  0  0  0
   10.8302    4.0046    1.6981 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 16 17  2  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3260506

>  <PubChem CID>
4400062

>  <Formula>
C23H18Cl2FN3O2

>  <Molecular Weight>
458.314000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C(CC1=C(C=CC=C1Cl)F)C2=CC=NC3=C(C=NN23)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCOC(=O)C(CC1=C(C=CC=C1Cl)F)C2=CC=NC3=C(C=NN23)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C23H18Cl2FN3O2/c1-2-31-23(30)17(12-16-19(25)4-3-5-20(16)26)21-10-11-27-22-18(13-28-29(21)22)14-6-8-15(24)9-7-14/h3-11,13,17H,2,12H2,1H3

>  <InChI Key>
INWVFZRLLMCXOO-UHFFFAOYSA-N

