
 CHEMBL3354774

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.5469   -0.0939    1.1247 C   0  0  0  0  0
    2.7077    0.2609    2.0354 C   0  0  0  0  0
    3.2532    1.5252    1.6302 O   0  0  0  0  0
    4.2899    1.4714    0.7499 C   0  0  0  0  0
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    4.7174    2.8704    0.2597 C   0  0  0  0  0
    3.9472    3.0348   -1.0762 C   0  0  0  0  0
    4.1921    4.0110    1.2094 C   0  0  0  0  0
    4.6375    5.4233    0.8803 C   0  0  0  0  0
    3.8879    6.2231    0.0059 C   0  0  0  0  0
    4.2931    7.5255   -0.2921 C   0  0  0  0  0
    5.4497    8.0454    0.2828 C   0  0  0  0  0
    6.1953    7.2685    1.1658 C   0  0  0  0  0
    5.7859    5.9684    1.4692 C   0  0  0  0  0
    6.2759    2.8094    0.1570 C   0  0  0  0  0
    7.0306    2.7805   -0.9741 C   0  0  0  0  0
    8.5171    2.8014   -0.7670 C   0  0  0  0  0
    9.1518    2.8380    0.3607 N   0  0  0  0  0
    8.3733    2.8181    1.4798 C   0  0  0  0  0
    8.6936    2.8910    2.8267 C   0  0  0  0  0
    7.4572    2.7290    3.4783 C   0  0  0  0  0
    6.4309    2.6086    2.6417 N   0  0  0  0  0
    6.9712    2.7451    1.3998 N   0  0  0  0  0
   10.0254    3.0793    3.3910 C   0  0  0  0  0
   10.3197    2.6026    4.6766 C   0  0  0  0  0
   11.5810    2.8057    5.2484 C   0  0  0  0  0
   12.5814    3.4916    4.5467 C   0  0  0  0  0
   12.2899    3.9731    3.2635 C   0  0  0  0  0
   11.0269    3.7716    2.6972 C   0  0  0  0  0
   13.9489    3.7151    5.1433 C   0  0  0  0  0
   14.9402    3.1390    4.4083 F   0  0  0  0  0
   14.2699    5.0363    5.2321 F   0  0  0  0  0
   14.0821    3.2157    6.4040 F   0  0  0  0  0
    6.6229    2.6740   -2.4087 C   0  0  0  0  0
    1.1067   -1.0535    1.4101 H   0  0  0  0  0
    1.8705   -0.1499    0.0806 H   0  0  0  0  0
    0.7720    0.6779    1.1760 H   0  0  0  0  0
    3.4656   -0.5293    2.0431 H   0  0  0  0  0
    2.3522    0.3759    3.0644 H   0  0  0  0  0
    4.0143    2.1491   -1.7117 H   0  0  0  0  0
    4.2890    3.9065   -1.6436 H   0  0  0  0  0
    2.8738    3.1728   -0.8942 H   0  0  0  0  0
    4.4189    3.8123    2.2619 H   0  0  0  0  0
    3.0912    4.0103    1.2035 H   0  0  0  0  0
    2.9724    5.8429   -0.4420 H   0  0  0  0  0
    3.7012    8.1368   -0.9684 H   0  0  0  0  0
    5.7645    9.0602    0.0535 H   0  0  0  0  0
    7.0897    7.6760    1.6282 H   0  0  0  0  0
    6.3674    5.3965    2.1865 H   0  0  0  0  0
    9.1266    2.8037   -1.6866 H   0  0  0  0  0
    7.2576    2.7055    4.5422 H   0  0  0  0  0
    9.5752    2.0570    5.2520 H   0  0  0  0  0
   11.7781    2.4203    6.2479 H   0  0  0  0  0
   13.0470    4.5105    2.6938 H   0  0  0  0  0
   10.8374    4.1738    1.7035 H   0  0  0  0  0
    7.4717    2.4231   -3.0557 H   0  0  0  0  0
    6.2115    3.6165   -2.7751 H   0  0  0  0  0
    5.9075    1.8611   -2.5569 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 15  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 15 16  2  0  0  0
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 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354774

>  <PubChem CID>
49855246

>  <Formula>
C26H24F3N3O2

>  <Molecular Weight>
467.492000

>  <IUPAC Name>
ethyl (2R)-2-methyl-2-[6-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C(C)(CC1=CC=CC=C1)C2=C(C=NC3=C(C=NN23)C4=CC=C(C=C4)C(F)(F)F)C

>  <Isomeric SMILES>
CCOC(=O)[C@](C)(CC1=CC=CC=C1)C2=C(C=NC3=C(C=NN23)C4=CC=C(C=C4)C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C26H24F3N3O2/c1-4-34-24(33)25(3,14-18-8-6-5-7-9-18)22-17(2)15-30-23-21(16-31-32(22)23)19-10-12-20(13-11-19)26(27,28)29/h5-13,15-16H,4,14H2,1-3H3/t25-/m1/s1

>  <InChI Key>
KWIOPQKUZLWYEN-RUZDIDTESA-N

