
 CHEMBL3260540

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.6085   -0.1588    1.0811 C   0  0  0  0  0
    2.7274    0.2641    2.0139 C   0  0  0  0  0
    3.2655    1.5193    1.5728 O   0  0  0  0  0
    4.3306    1.4521    0.7266 C   0  0  0  0  0
    4.8151    0.4030    0.3120 O   0  0  0  0  0
    4.7634    2.8477    0.2275 C   0  0  0  0  0
    4.0509    2.9898   -1.1416 C   0  0  0  0  0
    4.2559    3.9821    1.1770 C   0  0  0  0  0
    4.7248    5.3863    0.8527 C   0  0  0  0  0
    3.9917    6.2001   -0.0219 C   0  0  0  0  0
    4.4285    7.4907   -0.3258 C   0  0  0  0  0
    5.6002    7.9840    0.2435 C   0  0  0  0  0
    6.3296    7.1915    1.1261 C   0  0  0  0  0
    5.8903    5.9035    1.4352 C   0  0  0  0  0
    6.2946    2.8070    0.1097 C   0  0  0  0  0
    7.0050    2.9387   -1.0281 C   0  0  0  0  0
    8.3816    2.8980   -1.0716 N   0  0  0  0  0
    9.0644    2.7648   -0.0226 N   0  0  0  0  0
    8.4542    2.6537    1.1937 C   0  0  0  0  0
    8.9254    2.5977    2.4943 C   0  0  0  0  0
    7.7560    2.4408    3.2688 C   0  0  0  0  0
    6.6385    2.4356    2.5439 N   0  0  0  0  0
    7.0634    2.6170    1.2662 N   0  0  0  0  0
   10.3176    2.6942    2.9151 C   0  0  0  0  0
   11.2680    3.3942    2.1589 C   0  0  0  0  0
   12.5944    3.5057    2.5918 C   0  0  0  0  0
   13.0015    2.9265    3.7994 C   0  0  0  0  0
   12.0528    2.2330    4.5637 C   0  0  0  0  0
   10.7279    2.1177    4.1256 C   0  0  0  0  0
   14.4252    3.0468    4.2849 C   0  0  0  0  0
   14.5154    3.7215    5.4647 F   0  0  0  0  0
   15.0061    1.8345    4.5032 F   0  0  0  0  0
   15.2454    3.7028    3.4174 F   0  0  0  0  0
    1.1604   -1.0998    1.4114 H   0  0  0  0  0
    1.9774   -0.2835    0.0581 H   0  0  0  0  0
    0.8290    0.6097    1.0459 H   0  0  0  0  0
    3.5011   -0.5087    2.0864 H   0  0  0  0  0
    2.3313    0.4190    3.0227 H   0  0  0  0  0
    4.2712    2.1427   -1.8031 H   0  0  0  0  0
    4.3430    3.9038   -1.6687 H   0  0  0  0  0
    2.9613    3.0118   -1.0168 H   0  0  0  0  0
    4.5084    3.7671    2.2228 H   0  0  0  0  0
    3.1559    3.9957    1.1775 H   0  0  0  0  0
    3.0686    5.8387   -0.4693 H   0  0  0  0  0
    3.8513    8.1136   -1.0041 H   0  0  0  0  0
    5.9397    8.9889    0.0072 H   0  0  0  0  0
    7.2379    7.5783    1.5810 H   0  0  0  0  0
    6.4629    5.3130    2.1464 H   0  0  0  0  0
    6.5367    3.0850   -1.9945 H   0  0  0  0  0
    7.6704    2.3468    4.3443 H   0  0  0  0  0
   10.9957    3.8801    1.2245 H   0  0  0  0  0
   13.3058    4.0549    1.9760 H   0  0  0  0  0
   12.3432    1.7756    5.5089 H   0  0  0  0  0
   10.0273    1.5635    4.7465 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  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 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3260540

>  <PubChem CID>
66963587

>  <Formula>
C24H21F3N4O2

>  <Molecular Weight>
454.453000

>  <IUPAC Name>
ethyl (2R)-2-methyl-3-phenyl-2-[8-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-c][1,2,4]triazin-4-yl]propanoate

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C24H21F3N4O2/c1-3-33-22(32)23(2,13-16-7-5-4-6-8-16)20-15-28-30-21-19(14-29-31(20)21)17-9-11-18(12-10-17)24(25,26)27/h4-12,14-15H,3,13H2,1-2H3/t23-/m1/s1

>  <InChI Key>
KDQVKAHGJRGYKP-HSZRJFAPSA-N

