
 CHEMBL2086693

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.9162   -0.4979    0.2936 C   0  0  0  0  0
    2.4049   -0.2744    0.0053 C   0  0  0  0  0
    3.0931   -1.5439   -0.5837 C   0  0  0  0  0
    2.7472   -1.7657   -2.0039 N   0  0  0  0  0
    3.0125   -0.5878   -2.8519 C   0  0  0  0  0
    2.2290    0.6306   -2.3178 C   0  0  0  0  0
    2.5658    0.8950   -0.8995 N   0  0  0  0  0
    3.7293    1.6423   -0.7111 C   0  0  0  0  0
    4.2071    2.3655   -1.7382 N   0  0  0  0  0
    5.2933    3.1410   -1.5279 C   0  0  0  0  0
    5.9364    3.2500   -0.3207 C   0  0  0  0  0
    5.4021    2.4518    0.6617 C   0  0  0  0  0
    4.3188    1.6577    0.4951 N   0  0  0  0  0
    7.0220    4.0112   -0.0213 O   0  0  0  0  0
    7.2104    5.1634   -0.8434 C   0  0  0  0  0
    8.4511    5.8833   -0.3711 C   0  0  0  0  0
    9.7251    5.5888   -0.8847 C   0  0  0  0  0
   10.8134    6.3032   -0.3968 C   0  0  0  0  0
   10.7250    7.2614    0.5538 N   0  0  0  0  0
    9.4968    7.5123    1.0525 C   0  0  0  0  0
    8.3487    6.8580    0.6321 C   0  0  0  0  0
    9.9393    4.5962   -1.8919 C   0  0  0  0  0
   10.0865    3.8003   -2.7231 N   0  0  0  0  0
    1.7268   -2.6004   -2.3189 C   0  0  0  0  0
    1.1497   -3.5141   -1.5260 N   0  0  0  0  0
    0.1855   -4.1067   -2.3314 O   0  0  0  0  0
    0.2655   -3.4945   -3.5462 C   0  0  0  0  0
    1.1897   -2.5535   -3.5791 N   0  0  0  0  0
   -0.6656   -3.9838   -4.5913 C   0  0  0  0  0
   -1.3531   -2.9702   -5.1853 F   0  0  0  0  0
   -0.0184   -4.6470   -5.5877 F   0  0  0  0  0
   -1.6025   -4.8441   -4.1059 F   0  0  0  0  0
    0.4837    0.3914    0.7653 H   0  0  0  0  0
    0.7789   -1.3414    0.9785 H   0  0  0  0  0
    0.3338   -0.7007   -0.6092 H   0  0  0  0  0
    2.8537   -0.0876    0.9888 H   0  0  0  0  0
    2.8757   -2.4218    0.0370 H   0  0  0  0  0
    4.1811   -1.4052   -0.5308 H   0  0  0  0  0
    4.0897   -0.3809   -2.8285 H   0  0  0  0  0
    2.7631   -0.7654   -3.9042 H   0  0  0  0  0
    2.3882    1.5031   -2.9622 H   0  0  0  0  0
    1.1539    0.4252   -2.3858 H   0  0  0  0  0
    5.6195    3.6680   -2.4169 H   0  0  0  0  0
    5.8311    2.4338    1.6594 H   0  0  0  0  0
    6.3425    5.8305   -0.7586 H   0  0  0  0  0
    7.3239    4.8942   -1.8991 H   0  0  0  0  0
   11.8207    6.1260   -0.7674 H   0  0  0  0  0
    9.4567    8.2773    1.8235 H   0  0  0  0  0
    7.3923    7.1071    1.0828 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 22 23  3  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2086693

>  <PubChem CID>
51030901

>  <Formula>
C19H17F3N8O2

>  <Molecular Weight>
446.394000

>  <IUPAC Name>
4-[[2-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NOC(=N4)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NOC(=N4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H17F3N8O2/c1-12-10-29(18-27-16(32-28-18)19(20,21)22)4-5-30(12)17-25-8-15(9-26-17)31-11-13-2-3-24-7-14(13)6-23/h2-3,7-9,12H,4-5,10-11H2,1H3/t12-/m1/s1

>  <InChI Key>
IPMIRPYUNFWKRA-GFCCVEGCSA-N

