
 CHEMBL3354776

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.4279   -0.0207    1.1797 C   0  0  0  0  0
    2.5871    0.3152    2.0991 C   0  0  0  0  0
    3.1715    1.5593    1.6848 O   0  0  0  0  0
    4.2349    1.4704    0.8393 C   0  0  0  0  0
    4.6844    0.4123    0.4071 O   0  0  0  0  0
    4.7176    2.8578    0.3597 C   0  0  0  0  0
    4.0667    3.0121   -1.0401 C   0  0  0  0  0
    4.1812    4.0085    1.2758 C   0  0  0  0  0
    4.6799    5.4051    0.9668 C   0  0  0  0  0
    3.9865    6.2281    0.0684 C   0  0  0  0  0
    4.4417    7.5183   -0.2098 C   0  0  0  0  0
    5.5926    8.0019    0.4087 C   0  0  0  0  0
    6.2830    7.1994    1.3132 C   0  0  0  0  0
    5.8253    5.9117    1.5961 C   0  0  0  0  0
    6.2588    2.7712    0.3044 C   0  0  0  0  0
    6.9827    2.8228   -0.8336 C   0  0  0  0  0
    8.4571    2.7094   -0.6966 C   0  0  0  0  0
    9.1188    2.6120    0.4116 N   0  0  0  0  0
    8.3656    2.5941    1.5573 C   0  0  0  0  0
    8.7202    2.5966    2.8953 C   0  0  0  0  0
    7.4873    2.5752    3.5957 C   0  0  0  0  0
    6.4396    2.5223    2.7697 N   0  0  0  0  0
    6.9621    2.6158    1.5207 N   0  0  0  0  0
    7.2537    2.6415    5.0609 C   0  0  0  0  0
   10.0882    2.6617    3.3898 C   0  0  0  0  0
   10.4947    1.8623    4.4649 C   0  0  0  0  0
   11.7974    1.9507    4.9682 C   0  0  0  0  0
   12.7229    2.8382    4.4012 C   0  0  0  0  0
   12.3193    3.6300    3.3171 C   0  0  0  0  0
   11.0156    3.5435    2.8197 C   0  0  0  0  0
   14.1316    2.9477    4.9304 C   0  0  0  0  0
   15.0677    2.6083    4.0016 F   0  0  0  0  0
   14.4415    4.2138    5.3270 F   0  0  0  0  0
   14.3724    2.1522    6.0103 F   0  0  0  0  0
    0.9491   -0.9559    1.4813 H   0  0  0  0  0
    1.7657   -0.1149    0.1421 H   0  0  0  0  0
    0.6811    0.7798    1.1988 H   0  0  0  0  0
    3.3227   -0.4961    2.1249 H   0  0  0  0  0
    2.2228    0.4528    3.1219 H   0  0  0  0  0
    4.2843    2.1543   -1.6887 H   0  0  0  0  0
    4.4104    3.9132   -1.5585 H   0  0  0  0  0
    2.9738    3.0697   -0.9609 H   0  0  0  0  0
    4.3724    3.8006    2.3355 H   0  0  0  0  0
    3.0831    4.0332    1.2209 H   0  0  0  0  0
    3.0785    5.8753   -0.4145 H   0  0  0  0  0
    3.8936    8.1493   -0.9042 H   0  0  0  0  0
    5.9447    9.0071    0.1951 H   0  0  0  0  0
    7.1736    7.5778    1.8083 H   0  0  0  0  0
    6.3650    5.3149    2.3270 H   0  0  0  0  0
    6.5841    2.9275   -1.8320 H   0  0  0  0  0
    9.0152    2.7173   -1.6486 H   0  0  0  0  0
    7.4812    1.6805    5.5320 H   0  0  0  0  0
    6.2112    2.8906    5.2877 H   0  0  0  0  0
    7.8821    3.4136    5.5174 H   0  0  0  0  0
    9.8076    1.1498    4.9161 H   0  0  0  0  0
   12.0857    1.3168    5.8055 H   0  0  0  0  0
   13.0204    4.3214    2.8514 H   0  0  0  0  0
   10.7304    4.1736    1.9789 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
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 48  1  0  0  0
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 15 16  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 24  1  0  0  0
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 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
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 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354776

>  <PubChem CID>
118720404

>  <Formula>
C26H24F3N3O2

>  <Molecular Weight>
467.492000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

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

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

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

>  <InChI Key>
AMSWJDFXNZZHEI-RUZDIDTESA-N

