
 CHEMBL2315927

 67 71  0  0  0  0  0  0  0  0999 V2000
   -0.7050    1.6848   -0.5526 C   0  0  0  0  0
   -0.7067    2.7541    0.3891 O   0  0  0  0  0
    0.3312    3.6401    0.1892 C   0  0  0  0  0
    1.0748    3.5682   -0.9282 N   0  0  0  0  0
    2.0967    4.4513   -1.0323 C   0  0  0  0  0
    2.4257    5.4281   -0.0837 C   0  0  0  0  0
    1.6021    5.4778    1.0436 C   0  0  0  0  0
    0.5459    4.5740    1.1864 C   0  0  0  0  0
    3.6703    6.2879   -0.2877 C   0  0  0  0  0
    3.6889    7.6818    0.3850 C   0  0  0  0  0
    4.1229    7.7236    1.8548 C   0  0  0  0  0
    5.3701    6.8769    2.1753 C   0  0  0  0  0
    5.1669    5.4602    1.6070 C   0  0  0  0  0
    4.9225    5.4771    0.0984 C   0  0  0  0  0
    6.5847    7.4861    1.6007 N   0  0  0  0  0
    6.9997    8.6976    2.3650 C   0  0  0  0  0
    8.4618    8.1896    2.2865 C   0  0  0  0  0
    7.8109    6.8023    2.1035 C   0  0  0  0  0
    9.2465    8.6691    1.1207 N   0  0  0  0  0
    9.6174    9.9894    1.0109 C   0  0  0  0  0
    9.3205   10.8364    1.8583 O   0  0  0  0  0
   10.3985   10.3622   -0.2578 C   0  0  0  0  0
   11.0931   11.6406   -0.0334 N   0  0  0  0  0
   12.3590   11.5173    0.5901 C   0  0  0  0  0
   13.0266   10.3548    0.4636 N   0  0  0  0  0
   14.2478   10.3022    1.0057 C   0  0  0  0  0
   14.8646   11.2837    1.6712 N   0  0  0  0  0
   14.1985   12.4342    1.7894 C   0  0  0  0  0
   12.9211   12.6330    1.2462 C   0  0  0  0  0
   12.2882   13.8972    1.4108 C   0  0  0  0  0
   12.8948   14.9357    2.1309 C   0  0  0  0  0
   14.1639   14.7120    2.6664 C   0  0  0  0  0
   14.7971   13.4771    2.4845 C   0  0  0  0  0
   12.2002   16.2593    2.3398 C   0  0  0  0  0
   12.0306   16.5528    3.6589 F   0  0  0  0  0
   12.8979   17.3011    1.8098 F   0  0  0  0  0
   10.9585   16.3173    1.7831 F   0  0  0  0  0
    3.7625    6.5405   -1.7037 O   0  0  0  0  0
   -1.5196    1.0048   -0.2854 H   0  0  0  0  0
    0.2310    1.1155   -0.5025 H   0  0  0  0  0
   -0.8923    2.0471   -1.5682 H   0  0  0  0  0
    2.6838    4.3376   -1.9431 H   0  0  0  0  0
    1.7662    6.1843    1.8462 H   0  0  0  0  0
   -0.0827    4.5853    2.0703 H   0  0  0  0  0
    2.7080    8.1647    0.2799 H   0  0  0  0  0
    4.3781    8.3271   -0.1781 H   0  0  0  0  0
    4.2826    8.7706    2.1437 H   0  0  0  0  0
    3.3050    7.3842    2.4966 H   0  0  0  0  0
    5.4541    6.8002    3.2687 H   0  0  0  0  0
    6.0342    4.8273    1.8255 H   0  0  0  0  0
    4.3200    4.9852    2.1194 H   0  0  0  0  0
    5.8005    5.8911   -0.4147 H   0  0  0  0  0
    4.8507    4.4441   -0.2666 H   0  0  0  0  0
    6.6261    8.7672    3.3954 H   0  0  0  0  0
    6.7860    9.6436    1.8588 H   0  0  0  0  0
    9.0389    8.2954    3.2115 H   0  0  0  0  0
    8.2884    6.1420    1.3724 H   0  0  0  0  0
    7.7016    6.2523    3.0474 H   0  0  0  0  0
    9.4395    8.0437    0.3479 H   0  0  0  0  0
    9.6566   10.5126   -1.0518 H   0  0  0  0  0
   11.0516    9.5432   -0.5798 H   0  0  0  0  0
   10.4950   12.1795    0.5975 H   0  0  0  0  0
   14.7923    9.3708    0.8947 H   0  0  0  0  0
   11.3044   14.0698    0.9782 H   0  0  0  0  0
   14.6705   15.4932    3.2308 H   0  0  0  0  0
   15.7892   13.3224    2.9081 H   0  0  0  0  0
    3.0217    7.1263   -1.9404 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 15 18  1  0  0  0
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 19 20  1  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 63  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 66  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315927

>  <PubChem CID>
68004011

>  <Formula>
C26H29F3N6O3

>  <Molecular Weight>
530.552000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=NC=C(C=C1)C2(CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)O

>  <Isomeric SMILES>
COC1=NC=C(C=C1)C2(CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C26H29F3N6O3/c1-38-23-5-3-17(11-30-23)25(37)8-6-19(7-9-25)35-13-18(14-35)34-22(36)12-31-24-20-10-16(26(27,28)29)2-4-21(20)32-15-33-24/h2-5,10-11,15,18-19,37H,6-9,12-14H2,1H3,(H,34,36)(H,31,32,33)

>  <InChI Key>
MFANEEYLZLZCGQ-UHFFFAOYSA-N

