
 SCHEMBL9999174

 67 71  0  0  0  0  0  0  0  0999 V2000
    5.4526   -0.8056   -3.5894 C   0  0  0  0  0
    4.3322   -0.2697   -2.8304 N   0  0  0  0  0
    4.4710    0.9755   -2.1911 C   0  0  0  0  0
    3.3445    1.7080   -1.7361 C   0  0  0  0  0
    3.5904    2.9114   -1.0459 C   0  0  0  0  0
    4.8860    3.3415   -0.8093 C   0  0  0  0  0
    5.9707    2.6551   -1.1848 N   0  0  0  0  0
    5.7327    1.4925   -1.8372 C   0  0  0  0  0
    1.8979    1.2634   -2.0068 C   0  0  0  0  0
    1.0181    1.0635   -0.7596 C   0  0  0  0  0
    0.3689    2.3284   -0.2020 C   0  0  0  0  0
   -0.3068    3.2384   -1.2529 C   0  0  0  0  0
    0.6088    3.4405   -2.4793 C   0  0  0  0  0
    1.1871    2.1452   -3.0473 C   0  0  0  0  0
   -1.6189    2.6997   -1.6785 N   0  0  0  0  0
   -2.5984    2.7809   -0.5604 C   0  0  0  0  0
   -3.6059    3.4680   -1.5025 C   0  0  0  0  0
   -2.3921    3.7404   -2.4071 C   0  0  0  0  0
   -4.6530    2.6036   -2.0944 N   0  0  0  0  0
   -5.5868    1.9719   -1.3031 C   0  0  0  0  0
   -5.5440    1.9904   -0.0714 O   0  0  0  0  0
   -6.6751    1.2041   -2.0675 C   0  0  0  0  0
   -7.8367    0.9785   -1.1908 N   0  0  0  0  0
   -8.6285    2.1395   -0.9824 C   0  0  0  0  0
   -8.4999    3.1742   -1.8323 N   0  0  0  0  0
   -9.2714    4.2404   -1.5950 C   0  0  0  0  0
  -10.1560    4.3796   -0.6006 N   0  0  0  0  0
  -10.2868    3.3394    0.2283 C   0  0  0  0  0
   -9.5529    2.1554    0.0835 C   0  0  0  0  0
   -9.7616    1.0893    1.0012 C   0  0  0  0  0
  -10.6606    1.2065    2.0688 C   0  0  0  0  0
  -11.3766    2.3985    2.1996 C   0  0  0  0  0
  -11.1863    3.4388    1.2828 C   0  0  0  0  0
  -10.8564    0.0836    3.0575 C   0  0  0  0  0
  -10.6440    0.4802    4.3428 F   0  0  0  0  0
  -12.1195   -0.4223    3.0252 F   0  0  0  0  0
  -10.0235   -0.9744    2.8522 F   0  0  0  0  0
    5.7458   -0.1200   -4.3915 H   0  0  0  0  0
    5.1509   -1.7511   -4.0513 H   0  0  0  0  0
    6.3151   -1.0231   -2.9519 H   0  0  0  0  0
    3.4708   -0.3358   -3.3617 H   0  0  0  0  0
    2.7939    3.5447   -0.6854 H   0  0  0  0  0
    5.0781    4.2762   -0.2908 H   0  0  0  0  0
    6.6477    0.9629   -2.0814 H   0  0  0  0  0
    1.9395    0.2642   -2.4506 H   0  0  0  0  0
    1.5887    0.5624    0.0322 H   0  0  0  0  0
    0.2072    0.3722   -1.0295 H   0  0  0  0  0
   -0.3478    2.0317    0.5742 H   0  0  0  0  0
    1.1164    2.9129    0.3426 H   0  0  0  0  0
   -0.4477    4.2221   -0.7819 H   0  0  0  0  0
    0.0733    3.9613   -3.2828 H   0  0  0  0  0
    1.4185    4.1255   -2.2113 H   0  0  0  0  0
    0.3619    1.5666   -3.4843 H   0  0  0  0  0
    1.8651    2.3808   -3.8769 H   0  0  0  0  0
   -2.3165    3.4203    0.2869 H   0  0  0  0  0
   -2.8905    1.8046   -0.1614 H   0  0  0  0  0
   -4.0574    4.3779   -1.0897 H   0  0  0  0  0
   -2.5351    3.5233   -3.4709 H   0  0  0  0  0
   -2.0230    4.7708   -2.3195 H   0  0  0  0  0
   -4.7540    2.5459   -3.1000 H   0  0  0  0  0
   -6.2511    0.2281   -2.3289 H   0  0  0  0  0
   -6.9395    1.7044   -3.0056 H   0  0  0  0  0
   -7.4635    0.7177   -0.2744 H   0  0  0  0  0
   -9.1695    5.0797   -2.2750 H   0  0  0  0  0
   -9.2097    0.1578    0.8785 H   0  0  0  0  0
  -12.0871    2.5292    3.0151 H   0  0  0  0  0
  -11.7544    4.3598    1.4003 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  8 44  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 57  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 67  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL9999174

>  <PubChem CID>
68004048

>  <Formula>
C26H30F3N7O

>  <Molecular Weight>
513.569000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CNC1=C(C=CN=C1)C2CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CNC1=C(C=CN=C1)C2CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H30F3N7O/c1-30-23-11-31-9-8-20(23)16-2-5-19(6-3-16)36-13-18(14-36)35-24(37)12-32-25-21-10-17(26(27,28)29)4-7-22(21)33-15-34-25/h4,7-11,15-16,18-19,30H,2-3,5-6,12-14H2,1H3,(H,35,37)(H,32,33,34)

>  <InChI Key>
SIMPHXXRRUXIKA-UHFFFAOYSA-N

