
 SCHEMBL9999016

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.3715   -0.9187    0.0183 C   0  0  0  0  0
   -0.0944   -0.9928    0.4732 C   0  0  0  0  0
   -0.7724    0.3894    0.5362 C   0  0  0  0  0
   -0.5537    1.1508   -0.7850 C   0  0  0  0  0
    0.9229    1.2267   -1.1638 C   0  0  0  0  0
    1.5643   -0.1645   -1.3189 C   0  0  0  0  0
    1.0922   -0.9505   -2.5424 C   0  0  0  0  0
    1.1801   -0.4341   -3.8400 C   0  0  0  0  0
    0.7307   -1.1975   -4.9178 C   0  0  0  0  0
    0.2249   -2.4700   -4.6864 C   0  0  0  0  0
    0.1947   -2.9290   -3.3844 C   0  0  0  0  0
    0.6192   -2.2071   -2.3251 N   0  0  0  0  0
    1.7220    0.7969   -4.0731 O   0  0  0  0  0
   -2.2198    0.2275    0.7724 N   0  0  0  0  0
   -2.5252   -0.1676    2.1742 C   0  0  0  0  0
   -3.7203    0.8274    2.1339 C   0  0  0  0  0
   -2.8762    1.5391    1.0495 C   0  0  0  0  0
   -4.9939    0.2272    1.6519 N   0  0  0  0  0
   -6.0514    1.0006    1.2134 C   0  0  0  0  0
   -6.0730    2.2286    1.2788 O   0  0  0  0  0
   -7.1968    0.1865    0.5882 C   0  0  0  0  0
   -7.1657    0.2154   -0.8832 N   0  0  0  0  0
   -6.0850   -0.4622   -1.4927 C   0  0  0  0  0
   -5.2434   -1.1728   -0.7202 N   0  0  0  0  0
   -4.1714   -1.7025   -1.3280 C   0  0  0  0  0
   -3.8867   -1.6293   -2.6302 N   0  0  0  0  0
   -4.7578   -0.9733   -3.3950 C   0  0  0  0  0
   -5.9201   -0.3761   -2.8907 C   0  0  0  0  0
   -6.8239    0.2531   -3.7893 C   0  0  0  0  0
   -6.5609    0.3137   -5.1654 C   0  0  0  0  0
   -5.3680   -0.2416   -5.6351 C   0  0  0  0  0
   -4.4908   -0.8773   -4.7528 C   0  0  0  0  0
   -7.5274    0.9548   -6.1306 C   0  0  0  0  0
   -6.9986    2.0504   -6.7413 F   0  0  0  0  0
   -7.8966    0.1097   -7.1328 F   0  0  0  0  0
   -8.6849    1.3716   -5.5482 F   0  0  0  0  0
    1.9457   -0.3984    0.7968 H   0  0  0  0  0
    1.7920   -1.9303   -0.0398 H   0  0  0  0  0
   -0.1253   -1.4697    1.4608 H   0  0  0  0  0
   -0.6580   -1.6509   -0.1983 H   0  0  0  0  0
   -0.3004    0.9647    1.3457 H   0  0  0  0  0
   -1.1189    0.6784   -1.5982 H   0  0  0  0  0
   -0.9318    2.1766   -0.6945 H   0  0  0  0  0
    1.0283    1.8363   -2.0647 H   0  0  0  0  0
    1.4592    1.7741   -0.3762 H   0  0  0  0  0
    2.6457   -0.0262   -1.4569 H   0  0  0  0  0
    0.7779   -0.8229   -5.9349 H   0  0  0  0  0
   -0.1267   -3.0938   -5.4998 H   0  0  0  0  0
   -0.1782   -3.9208   -3.1463 H   0  0  0  0  0
    1.6134    1.0177   -5.0130 H   0  0  0  0  0
   -1.7653    0.0907    2.9223 H   0  0  0  0  0
   -2.7882   -1.2236    2.2966 H   0  0  0  0  0
   -3.8767    1.3924    3.0575 H   0  0  0  0  0
   -3.4252    1.9556    0.1998 H   0  0  0  0  0
   -2.2247    2.3213    1.4608 H   0  0  0  0  0
   -4.9220   -0.6525    1.1356 H   0  0  0  0  0
   -8.1341    0.6466    0.9238 H   0  0  0  0  0
   -7.2061   -0.8408    0.9709 H   0  0  0  0  0
   -7.1575    1.1848   -1.2000 H   0  0  0  0  0
   -3.4626   -2.2319   -0.7016 H   0  0  0  0  0
   -7.7529    0.6750   -3.4060 H   0  0  0  0  0
   -5.1179   -0.1967   -6.6942 H   0  0  0  0  0
   -3.5710   -1.3155   -5.1357 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 13 50  1  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 53  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL9999016

>  <PubChem CID>
54769746

>  <Formula>
C25H27F3N6O2

>  <Molecular Weight>
500.526000

>  <IUPAC Name>
N-[1-[4-(3-hydroxypyridin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC(CCC1C2=C(C=CC=N2)O)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC(CCC1C2=C(C=CC=N2)O)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H27F3N6O2/c26-25(27,28)16-5-8-20-19(10-16)24(32-14-31-20)30-11-22(36)33-17-12-34(13-17)18-6-3-15(4-7-18)23-21(35)2-1-9-29-23/h1-2,5,8-10,14-15,17-18,35H,3-4,6-7,11-13H2,(H,33,36)(H,30,31,32)

>  <InChI Key>
ARTSFCTVWHVYSJ-UHFFFAOYSA-N

