
 SCHEMBL9999172

 65 68  0  0  0  0  0  0  0  0999 V2000
    0.4604    3.7085    0.3872 C   0  0  0  0  0
    1.5054    4.2445   -0.5722 C   0  0  0  0  0
    1.9937    3.2712   -1.5050 O   0  0  0  0  0
    2.8567    2.3494   -0.9992 C   0  0  0  0  0
    2.9811    2.0604    0.1831 O   0  0  0  0  0
    3.7717    1.8399   -2.0842 C   0  0  0  0  0
    4.9553    2.8127   -2.2762 C   0  0  0  0  0
    5.8200    2.9758   -1.0133 C   0  0  0  0  0
    6.6199    1.7134   -0.6873 C   0  0  0  0  0
    7.5375    1.2689   -1.8498 C   0  0  0  0  0
    6.6856    1.1469   -3.1367 C   0  0  0  0  0
    5.8508    2.3906   -3.4487 C   0  0  0  0  0
    8.6534    2.2301   -2.0103 N   0  0  0  0  0
    9.6229    2.0931   -0.9010 C   0  0  0  0  0
   10.7296    1.6907   -1.8838 C   0  0  0  0  0
    9.6565    1.7401   -2.9795 C   0  0  0  0  0
   11.8320    2.6573   -2.0287 N   0  0  0  0  0
   12.9297    2.4169   -2.8262 C   0  0  0  0  0
   13.0578    1.3987   -3.5030 O   0  0  0  0  0
   13.9750    3.5369   -2.8234 C   0  0  0  0  0
   13.8590    4.3749   -1.6074 N   0  0  0  0  0
   13.6411    5.7543   -1.7992 C   0  0  0  0  0
   13.3887    6.2008   -3.0374 N   0  0  0  0  0
   13.1714    7.5125   -3.1794 C   0  0  0  0  0
   13.1711    8.4180   -2.2024 N   0  0  0  0  0
   13.3893    7.9682   -0.9651 C   0  0  0  0  0
   13.6243    6.6152   -0.6813 C   0  0  0  0  0
   13.8151    6.2128    0.6694 C   0  0  0  0  0
   13.7903    7.1403    1.7211 C   0  0  0  0  0
   13.5720    8.4843    1.4109 C   0  0  0  0  0
   13.3738    8.8780    0.0839 C   0  0  0  0  0
   13.9864    6.7140    3.1562 C   0  0  0  0  0
   15.0609    7.3175    3.7339 F   0  0  0  0  0
   12.9165    7.0183    3.9399 F   0  0  0  0  0
   14.1882    5.3748    3.2995 F   0  0  0  0  0
    0.0576    4.5247    0.9958 H   0  0  0  0  0
    0.8794    2.9633    1.0688 H   0  0  0  0  0
   -0.3599    3.2283   -0.1536 H   0  0  0  0  0
    2.3508    4.6874   -0.0325 H   0  0  0  0  0
    1.0594    5.0446   -1.1734 H   0  0  0  0  0
    3.1960    1.7356   -3.0119 H   0  0  0  0  0
    4.0924    0.8291   -1.8121 H   0  0  0  0  0
    4.5339    3.7987   -2.5159 H   0  0  0  0  0
    5.2074    3.2543   -0.1498 H   0  0  0  0  0
    6.5104    3.8155   -1.1629 H   0  0  0  0  0
    7.1974    1.8876    0.2282 H   0  0  0  0  0
    5.9322    0.8943   -0.4445 H   0  0  0  0  0
    7.9313    0.2701   -1.6145 H   0  0  0  0  0
    7.3128    0.9176   -4.0055 H   0  0  0  0  0
    6.0158    0.2847   -3.0282 H   0  0  0  0  0
    6.5235    3.2209   -3.6997 H   0  0  0  0  0
    5.2411    2.2087   -4.3416 H   0  0  0  0  0
    9.4158    1.3145   -0.1560 H   0  0  0  0  0
    9.7959    3.0294   -0.3583 H   0  0  0  0  0
   11.1131    0.6800   -1.6951 H   0  0  0  0  0
    9.8505    2.4518   -3.7903 H   0  0  0  0  0
    9.4708    0.7596   -3.4333 H   0  0  0  0  0
   11.8360    3.5539   -1.5490 H   0  0  0  0  0
   13.8790    4.0768   -3.7701 H   0  0  0  0  0
   14.9620    3.0598   -2.8119 H   0  0  0  0  0
   14.6850    4.2502   -1.0261 H   0  0  0  0  0
   12.9790    7.8694   -4.1859 H   0  0  0  0  0
   13.9694    5.1595    0.9013 H   0  0  0  0  0
   13.5459    9.2360    2.1990 H   0  0  0  0  0
   13.1951    9.9291   -0.1368 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
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 26 27  2  0  0  0
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 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
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 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL9999172

>  <PubChem CID>
68004047

>  <Formula>
C24H30F3N5O3

>  <Molecular Weight>
493.531000

>  <IUPAC Name>
ethyl 2-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]acetate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC(=O)CC1CCC(CC1)N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CCOC(=O)CC1CCC(CC1)N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H30F3N5O3/c1-2-35-22(34)9-15-3-6-18(7-4-15)32-12-17(13-32)31-21(33)11-28-23-19-10-16(24(25,26)27)5-8-20(19)29-14-30-23/h5,8,10,14-15,17-18H,2-4,6-7,9,11-13H2,1H3,(H,31,33)(H,28,29,30)

>  <InChI Key>
LBINMVZYAKUQPX-UHFFFAOYSA-N

