
 CHEMBL2315925

 63 67  0  0  0  0  0  0  0  0999 V2000
   -0.4201   -3.5139   -2.6096 C   0  0  0  0  0
    0.9763   -3.1887   -3.0065 C   0  0  0  0  0
    1.3383   -2.8479   -4.2219 N   0  0  0  0  0
    2.7054   -2.6675   -4.2610 C   0  0  0  0  0
    3.3905   -2.8517   -3.0684 C   0  0  0  0  0
    2.2464   -3.2712   -1.8574 S   0  0  0  0  0
    4.8905   -2.7693   -2.8438 C   0  0  0  0  0
    5.3421   -2.2931   -1.4477 C   0  0  0  0  0
    5.4215   -3.3830   -0.3698 C   0  0  0  0  0
    6.1545   -4.6572   -0.8309 C   0  0  0  0  0
    5.5108   -5.1449   -2.1446 C   0  0  0  0  0
    5.5713   -4.0875   -3.2461 C   0  0  0  0  0
    7.5887   -4.3696   -1.0200 N   0  0  0  0  0
    8.3295   -4.3606    0.2733 C   0  0  0  0  0
    9.4662   -5.1453   -0.4337 C   0  0  0  0  0
    8.3393   -5.6098   -1.3822 C   0  0  0  0  0
   10.5145   -4.3031   -1.0694 N   0  0  0  0  0
   11.4012   -4.8308   -1.9898 C   0  0  0  0  0
   11.4207   -6.0222   -2.2967 O   0  0  0  0  0
   12.4347   -3.8279   -2.5172 C   0  0  0  0  0
   13.1619   -4.3693   -3.6743 N   0  0  0  0  0
   12.6146   -4.0701   -4.9407 C   0  0  0  0  0
   11.5226   -3.2929   -5.0138 N   0  0  0  0  0
   11.0556   -3.0288   -6.2390 C   0  0  0  0  0
   11.5770   -3.4485   -7.3971 N   0  0  0  0  0
   12.6753   -4.2042   -7.3176 C   0  0  0  0  0
   13.2638   -4.5594   -6.0970 C   0  0  0  0  0
   14.4444   -5.3496   -6.0980 C   0  0  0  0  0
   15.0298   -5.7945   -7.2923 C   0  0  0  0  0
   14.4206   -5.4356   -8.4976 C   0  0  0  0  0
   13.2623   -4.6503   -8.4961 C   0  0  0  0  0
   16.2833   -6.6333   -7.2945 C   0  0  0  0  0
   16.0981   -7.8415   -7.8950 F   0  0  0  0  0
   17.3074   -6.0364   -7.9648 F   0  0  0  0  0
   16.7608   -6.9056   -6.0486 F   0  0  0  0  0
    5.3431   -1.7719   -3.7787 O   0  0  0  0  0
   -1.1301   -3.0361   -3.2921 H   0  0  0  0  0
   -0.6455   -3.1676   -1.5958 H   0  0  0  0  0
   -0.5824   -4.5957   -2.6538 H   0  0  0  0  0
    3.1727   -2.4072   -5.2046 H   0  0  0  0  0
    4.7012   -1.4745   -1.0945 H   0  0  0  0  0
    6.3403   -1.8417   -1.5403 H   0  0  0  0  0
    5.9038   -2.9640    0.5225 H   0  0  0  0  0
    4.4136   -3.6590   -0.0438 H   0  0  0  0  0
    6.0067   -5.4368   -0.0709 H   0  0  0  0  0
    5.9960   -6.0613   -2.4998 H   0  0  0  0  0
    4.4684   -5.4249   -1.9520 H   0  0  0  0  0
    6.6196   -3.8926   -3.5100 H   0  0  0  0  0
    5.1235   -4.4937   -4.1625 H   0  0  0  0  0
    7.8663   -4.9196    1.0973 H   0  0  0  0  0
    8.5940   -3.3638    0.6400 H   0  0  0  0  0
    9.9172   -5.9361    0.1752 H   0  0  0  0  0
    8.5954   -5.6841   -2.4435 H   0  0  0  0  0
    7.8810   -6.5566   -1.0668 H   0  0  0  0  0
   10.4347   -3.2944   -1.0130 H   0  0  0  0  0
   13.1630   -3.6907   -1.7089 H   0  0  0  0  0
   11.9808   -2.8479   -2.7010 H   0  0  0  0  0
   13.1920   -5.3893   -3.5924 H   0  0  0  0  0
   10.1657   -2.4103   -6.3001 H   0  0  0  0  0
   14.9159   -5.6073   -5.1491 H   0  0  0  0  0
   14.8437   -5.7589   -9.4481 H   0  0  0  0  0
   12.8062   -4.3749   -9.4452 H   0  0  0  0  0
    4.9628   -0.9217   -3.4976 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 52  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 36 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315925

>  <PubChem CID>
68004012

>  <Formula>
C24H27F3N6O2S

>  <Molecular Weight>
520.575000

>  <IUPAC Name>
N-[1-[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=NC=C(S1)C2(CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)O

>  <Isomeric SMILES>
CC1=NC=C(S1)C2(CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C24H27F3N6O2S/c1-14-28-9-20(36-14)23(35)6-4-17(5-7-23)33-11-16(12-33)32-21(34)10-29-22-18-8-15(24(25,26)27)2-3-19(18)30-13-31-22/h2-3,8-9,13,16-17,35H,4-7,10-12H2,1H3,(H,32,34)(H,29,30,31)

>  <InChI Key>
AFSXROFWADTOSY-UHFFFAOYSA-N

