
 SCHEMBL9999131

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.2119   10.3791   -0.1634 C   0  0  0  0  0
    1.1370    9.7793   -1.2030 C   0  0  0  0  0
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    4.1204    4.3789   -1.7624 C   0  0  0  0  0
    3.6720    5.7554   -2.2496 C   0  0  0  0  0
    6.2327    5.1057   -0.6639 N   0  0  0  0  0
    7.1271    4.9201    0.5067 C   0  0  0  0  0
    8.2215    4.3606   -0.4193 C   0  0  0  0  0
    7.1146    4.2341   -1.4773 C   0  0  0  0  0
    9.3166    5.2942   -0.7846 N   0  0  0  0  0
   10.5753    5.1778   -0.2317 C   0  0  0  0  0
   10.8247    4.4058    0.6953 O   0  0  0  0  0
   11.6365    6.1197   -0.8257 C   0  0  0  0  0
   12.9590    5.8390   -0.2377 N   0  0  0  0  0
   13.6465    4.7404   -0.8173 C   0  0  0  0  0
   13.2454    4.2758   -2.0127 N   0  0  0  0  0
   13.9297    3.2393   -2.5107 C   0  0  0  0  0
   14.9685    2.6203   -1.9387 N   0  0  0  0  0
   15.3732    3.1014   -0.7605 C   0  0  0  0  0
   14.7609    4.1974   -0.1389 C   0  0  0  0  0
   15.2719    4.6655    1.1030 C   0  0  0  0  0
   16.3492    4.0350    1.7394 C   0  0  0  0  0
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   16.4439    2.4857   -0.1222 C   0  0  0  0  0
   16.8708    4.5207    3.0698 C   0  0  0  0  0
   16.7861    3.5682    4.0392 F   0  0  0  0  0
   18.1819    4.8828    3.0141 F   0  0  0  0  0
   16.2036    5.6050    3.5536 F   0  0  0  0  0
   -0.0981   11.3869   -0.4542 H   0  0  0  0  0
    0.7077   10.4292    0.8115 H   0  0  0  0  0
   -0.6809    9.7581   -0.0366 H   0  0  0  0  0
    2.0227   10.4133   -1.3203 H   0  0  0  0  0
    0.6180    9.7063   -2.1651 H   0  0  0  0  0
    3.3188    8.5022   -1.8120 H   0  0  0  0  0
    1.9322    7.7845   -2.6693 H   0  0  0  0  0
    1.9084    5.9007   -1.0233 H   0  0  0  0  0
    2.9141    6.9631    0.9208 H   0  0  0  0  0
    4.4278    7.2391    0.0674 H   0  0  0  0  0
    4.6178    5.2865    1.5518 H   0  0  0  0  0
    3.1953    4.5554    0.8411 H   0  0  0  0  0
    5.0743    3.4121   -0.0921 H   0  0  0  0  0
    4.6968    3.8865   -2.5539 H   0  0  0  0  0
    3.2334    3.7512   -1.6048 H   0  0  0  0  0
    4.5480    6.3619   -2.5118 H   0  0  0  0  0
    3.0877    5.6347   -3.1699 H   0  0  0  0  0
    6.7954    4.1942    1.2600 H   0  0  0  0  0
    7.3779    5.8522    1.0243 H   0  0  0  0  0
    8.6140    3.3870   -0.1019 H   0  0  0  0  0
    7.3528    4.6492   -2.4624 H   0  0  0  0  0
    6.7841    3.1974   -1.6190 H   0  0  0  0  0
    9.1398    6.0317   -1.4567 H   0  0  0  0  0
   11.3548    7.1392   -0.5386 H   0  0  0  0  0
   11.6295    6.0769   -1.9206 H   0  0  0  0  0
   12.7995    5.5864    0.7411 H   0  0  0  0  0
   13.6100    2.8597   -3.4752 H   0  0  0  0  0
   14.8187    5.5365    1.5756 H   0  0  0  0  0
   17.7653    2.4090    1.5770 H   0  0  0  0  0
   16.9129    1.6266   -0.5980 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
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  2  3  1  0  0  0
  2 37  1  0  0  0
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  3  4  1  0  0  0
  4  5  1  0  0  0
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  7  8  1  0  0  0
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 30 31  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL9999131

>  <PubChem CID>
68004028

>  <Formula>
C23H30F3N5O2

>  <Molecular Weight>
465.521000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOCC1CCC(CC1)N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CCOCC1CCC(CC1)N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H30F3N5O2/c1-2-33-13-15-3-6-18(7-4-15)31-11-17(12-31)30-21(32)10-27-22-19-9-16(23(24,25)26)5-8-20(19)28-14-29-22/h5,8-9,14-15,17-18H,2-4,6-7,10-13H2,1H3,(H,30,32)(H,27,28,29)

>  <InChI Key>
UNLLFAKDOQXAJW-UHFFFAOYSA-N

