
 SCHEMBL9999500

 52 55  0  0  0  0  0  0  0  0999 V2000
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   -1.9274    4.4748    1.5189 C   0  0  0  0  0
   -2.0799    5.8404    2.1462 C   0  0  0  0  0
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   -1.9928    5.9190    3.6530 C   0  0  0  0  0
   -2.8447    4.8359    4.3107 C   0  0  0  0  0
   -2.5568    3.4200    3.7587 C   0  0  0  0  0
   -1.1660    3.0308    4.0929 N   0  0  0  0  0
   -1.0673    2.5578    5.5100 C   0  0  0  0  0
   -1.3254    1.1143    5.0300 C   0  0  0  0  0
   -0.8360    1.6379    3.6668 C   0  0  0  0  0
   -0.5058    0.0582    5.6390 N   0  0  0  0  0
   -0.6265   -1.2652    5.2592 C   0  0  0  0  0
   -1.3557   -1.6373    4.3446 O   0  0  0  0  0
    0.2523   -2.2244    6.0682 C   0  0  0  0  0
    0.5071   -1.6624    7.4129 N   0  0  0  0  0
    1.3694   -2.4582    8.2065 C   0  0  0  0  0
    1.8597   -3.5944    7.6881 N   0  0  0  0  0
    2.6623   -4.3174    8.4765 C   0  0  0  0  0
    3.0272   -4.0120    9.7261 N   0  0  0  0  0
    2.5516   -2.8700   10.2264 C   0  0  0  0  0
    1.6973   -2.0235    9.5063 C   0  0  0  0  0
    1.2431   -0.8168   10.1009 C   0  0  0  0  0
    1.6243   -0.4532   11.4003 C   0  0  0  0  0
    2.4728   -1.3123   12.1021 C   0  0  0  0  0
    2.9215   -2.4989   11.5132 C   0  0  0  0  0
    1.1487    0.8337   12.0292 C   0  0  0  0  0
    0.5058    0.6284   13.2109 F   0  0  0  0  0
    2.1711    1.6900   12.2987 F   0  0  0  0  0
    0.2760    1.5267   11.2452 F   0  0  0  0  0
   -3.8657    3.7392    2.0723 H   0  0  0  0  0
   -2.6931    2.4808    1.7770 H   0  0  0  0  0
   -2.2204    4.5343    0.4655 H   0  0  0  0  0
   -0.8719    4.1884    1.5609 H   0  0  0  0  0
   -0.9404    5.8293    3.9409 H   0  0  0  0  0
   -2.3480    6.9048    3.9740 H   0  0  0  0  0
   -2.7016    4.8746    5.3963 H   0  0  0  0  0
   -3.9049    5.0665    4.1378 H   0  0  0  0  0
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   -0.0709    2.7237    5.9401 H   0  0  0  0  0
   -2.3889    0.8429    5.0433 H   0  0  0  0  0
    0.2402    1.5050    3.4931 H   0  0  0  0  0
   -1.3562    1.2284    2.7990 H   0  0  0  0  0
    0.1715    0.2415    6.3748 H   0  0  0  0  0
    1.1856   -2.3549    5.5087 H   0  0  0  0  0
   -0.2814   -3.1784    6.1489 H   0  0  0  0  0
   -0.3720   -1.5676    7.9212 H   0  0  0  0  0
    3.0529   -5.2416    8.0637 H   0  0  0  0  0
    0.5963   -0.1486    9.5341 H   0  0  0  0  0
    2.7966   -1.0632   13.1122 H   0  0  0  0  0
    3.5872   -3.1526   12.0745 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
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 20 21  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL9999500

>  <PubChem CID>
54770393

>  <Formula>
C20H22F3N5O2

>  <Molecular Weight>
421.424000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(=O)CCC1N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CC(=O)CCC1N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H22F3N5O2/c21-20(22,23)12-1-6-17-16(7-12)19(26-11-25-17)24-8-18(30)27-13-9-28(10-13)14-2-4-15(29)5-3-14/h1,6-7,11,13-14H,2-5,8-10H2,(H,27,30)(H,24,25,26)

>  <InChI Key>
DMLRWEUQNVZYCU-UHFFFAOYSA-N

