
 CHEMBL2315926

 69 73  0  0  0  0  0  0  0  0999 V2000
    9.9670    4.5857    5.5929 C   0  0  0  0  0
   11.0238    3.5181    5.3041 C   0  0  0  0  0
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    9.8851    1.6998    4.0080 N   0  0  0  0  0
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   10.3240    1.8668    0.2221 C   0  0  0  0  0
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    8.9683    3.6761   -2.6988 N   0  0  0  0  0
    7.6584    3.9066   -3.3419 C   0  0  0  0  0
    8.2670    4.9918   -4.2455 C   0  0  0  0  0
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    8.1696    4.7312   -5.6934 N   0  0  0  0  0
    8.5535    5.5713   -6.7055 C   0  0  0  0  0
    8.4192    5.2078   -7.8767 O   0  0  0  0  0
    9.1095    6.9540   -6.3393 C   0  0  0  0  0
   10.0533    7.3802   -7.3748 N   0  0  0  0  0
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   11.4602    9.1682   -8.2147 C   0  0  0  0  0
   11.9407    8.4195   -9.3206 C   0  0  0  0  0
   12.8690    8.9571  -10.2219 C   0  0  0  0  0
   13.3309   10.2560   -9.9916 C   0  0  0  0  0
   12.8619   10.9896   -8.8972 C   0  0  0  0  0
   13.3588    8.1659  -11.4088 C   0  0  0  0  0
   14.7036    7.9591  -11.3784 F   0  0  0  0  0
   13.1022    8.7942  -12.5894 F   0  0  0  0  0
   12.7918    6.9321  -11.5135 F   0  0  0  0  0
   10.9366    0.5881    0.0111 O   0  0  0  0  0
    9.8729    5.2851    4.7544 H   0  0  0  0  0
   10.2340    5.1664    6.4822 H   0  0  0  0  0
    8.9809    4.1386    5.7624 H   0  0  0  0  0
   11.9882    4.0223    5.1580 H   0  0  0  0  0
   10.2398    2.0643    6.7356 H   0  0  0  0  0
   11.4801    3.1426    7.3941 H   0  0  0  0  0
   11.9408    1.8200    6.3102 H   0  0  0  0  0
    9.1295    0.4112    2.4937 H   0  0  0  0  0
    8.2717    1.1010    0.3109 H   0  0  0  0  0
    8.8904    1.2929   -1.2997 H   0  0  0  0  0
    7.1687    2.9884   -0.7944 H   0  0  0  0  0
    8.0693    3.5587    0.5925 H   0  0  0  0  0
    8.4874    5.1245   -1.2157 H   0  0  0  0  0
   11.0162    4.9256   -1.3255 H   0  0  0  0  0
   10.3295    4.7334    0.2568 H   0  0  0  0  0
   11.2696    2.4972   -1.6169 H   0  0  0  0  0
   12.1194    3.0449   -0.2104 H   0  0  0  0  0
    6.8490    4.2808   -2.7034 H   0  0  0  0  0
    7.2798    3.0233   -3.8688 H   0  0  0  0  0
    7.9094    5.9956   -3.9845 H   0  0  0  0  0
   10.3324    4.1503   -4.2888 H   0  0  0  0  0
   10.1209    5.4992   -3.1665 H   0  0  0  0  0
    7.8598    3.8263   -6.0337 H   0  0  0  0  0
    9.6289    6.9106   -5.3783 H   0  0  0  0  0
    8.2516    7.6330   -6.2699 H   0  0  0  0  0
    9.6705    7.1969   -8.3019 H   0  0  0  0  0
   10.3146   11.2893   -5.3095 H   0  0  0  0  0
   11.5884    7.3986   -9.4719 H   0  0  0  0  0
   14.0622   10.7050  -10.6629 H   0  0  0  0  0
   13.2381   11.9980   -8.7337 H   0  0  0  0  0
   11.8627    0.6617    0.2998 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  4  1  0  0  0
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  4  5  2  0  0  0
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 38 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315926

>  <PubChem CID>
68004010

>  <Formula>
C26H31F3N6O2S

>  <Molecular Weight>
548.629000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)C1=NC=C(S1)C2(CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)C1=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/C26H31F3N6O2S/c1-15(2)24-31-10-21(38-24)25(37)7-5-18(6-8-25)35-12-17(13-35)34-22(36)11-30-23-19-9-16(26(27,28)29)3-4-20(19)32-14-33-23/h3-4,9-10,14-15,17-18,37H,5-8,11-13H2,1-2H3,(H,34,36)(H,30,32,33)

>  <InChI Key>
JFVMCTNIXRINDX-UHFFFAOYSA-N

