
 SCHEMBL9999211

 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.4165   -1.3080   -2.7225 C   0  0  0  0  0
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    1.5287    0.0529   -1.8236 C   0  0  0  0  0
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    2.5187   -2.4722   -2.9706 C   0  0  0  0  0
    1.8525   -1.4156   -3.8502 C   0  0  0  0  0
    4.4150   -1.0775   -2.1063 N   0  0  0  0  0
    5.2652   -0.8473   -0.9098 C   0  0  0  0  0
    6.4802   -1.3994   -1.6719 C   0  0  0  0  0
    5.4691   -1.9330   -2.6960 C   0  0  0  0  0
    7.4229   -0.3637   -2.1612 N   0  0  0  0  0
    8.5104    0.0003   -1.3974 C   0  0  0  0  0
    8.7734   -0.5401   -0.3199 O   0  0  0  0  0
    9.4215    1.0751   -2.0061 C   0  0  0  0  0
   10.5085    1.3444   -1.0530 N   0  0  0  0  0
   11.7423    1.6975   -1.6194 C   0  0  0  0  0
   11.7475    2.1865   -2.8718 N   0  0  0  0  0
   12.9366    2.5345   -3.3734 C   0  0  0  0  0
   14.1188    2.4291   -2.7582 N   0  0  0  0  0
   14.1014    1.9618   -1.5075 C   0  0  0  0  0
   12.9202    1.5957   -0.8489 C   0  0  0  0  0
   12.9893    1.1353    0.4961 C   0  0  0  0  0
   14.2138    1.0016    1.1647 C   0  0  0  0  0
   15.3793    1.3464    0.4785 C   0  0  0  0  0
   15.3091    1.8264   -0.8343 C   0  0  0  0  0
   14.2871    0.4832    2.5805 C   0  0  0  0  0
   14.9564   -0.7000    2.6628 F   0  0  0  0  0
   14.9370    1.3394    3.4159 F   0  0  0  0  0
   13.0680    0.2624    3.1449 F   0  0  0  0  0
   -0.8836   -1.7126   -3.6266 H   0  0  0  0  0
   -1.1434   -0.6447   -2.2420 H   0  0  0  0  0
   -0.2305   -2.1443   -2.0420 H   0  0  0  0  0
    0.5635    0.2915   -3.7250 H   0  0  0  0  0
    0.7870    0.5934   -1.2230 H   0  0  0  0  0
    2.2716    0.7973   -2.1369 H   0  0  0  0  0
    2.7021   -0.5062   -0.1058 H   0  0  0  0  0
    1.4536   -1.6570   -0.5096 H   0  0  0  0  0
    3.5176   -2.7160   -1.0865 H   0  0  0  0  0
    3.2178   -3.0559   -3.5798 H   0  0  0  0  0
    1.7625   -3.1908   -2.6300 H   0  0  0  0  0
    2.6254   -0.7754   -4.2935 H   0  0  0  0  0
    1.3435   -1.9079   -4.6874 H   0  0  0  0  0
    5.0235   -1.4329   -0.0139 H   0  0  0  0  0
    5.3326    0.2059   -0.6142 H   0  0  0  0  0
    7.0098   -2.2059   -1.1505 H   0  0  0  0  0
    5.6914   -1.7023   -3.7432 H   0  0  0  0  0
    5.3209   -3.0170   -2.6124 H   0  0  0  0  0
    7.1920    0.1804   -2.9852 H   0  0  0  0  0
    8.8432    1.9855   -2.1906 H   0  0  0  0  0
    9.7905    0.6626   -2.9529 H   0  0  0  0  0
   10.6018    0.5317   -0.4419 H   0  0  0  0  0
   12.9441    2.9382   -4.3801 H   0  0  0  0  0
   12.0731    0.8784    1.0274 H   0  0  0  0  0
   16.3518    1.2493    0.9595 H   0  0  0  0  0
   16.2285    2.0976   -1.3494 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
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  7 42  1  0  0  0
  7 43  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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 27 28  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL9999211

>  <PubChem CID>
68004063

>  <Formula>
C21H26F3N5O

>  <Molecular Weight>
421.468000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C21H26F3N5O/c1-13-2-5-16(6-3-13)29-10-15(11-29)28-19(30)9-25-20-17-8-14(21(22,23)24)4-7-18(17)26-12-27-20/h4,7-8,12-13,15-16H,2-3,5-6,9-11H2,1H3,(H,28,30)(H,25,26,27)

>  <InChI Key>
CGNXRMVSZDOGKE-UHFFFAOYSA-N

