
 CHEMBL2315933

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.3922   -0.7345   -0.0549 C   0  0  0  0  0
   -0.0532   -0.8434    0.4348 C   0  0  0  0  0
   -0.7628    0.5175    0.5711 C   0  0  0  0  0
   -0.5617    1.3992   -0.6773 C   0  0  0  0  0
    0.8974    1.4928   -1.1238 C   0  0  0  0  0
    1.5726    0.1279   -1.3145 C   0  0  0  0  0
    1.1178   -0.5770   -2.5917 C   0  0  0  0  0
    1.9748   -0.7374   -3.6920 C   0  0  0  0  0
    1.4578   -1.3673   -4.8302 C   0  0  0  0  0
    0.1562   -1.8577   -4.8343 C   0  0  0  0  0
   -0.6078   -1.6731   -3.7039 C   0  0  0  0  0
   -0.1590   -1.0442   -2.6003 N   0  0  0  0  0
    3.2448   -0.1317   -3.7622 N   0  0  0  0  0
   -2.2071    0.2892    0.7633 N   0  0  0  0  0
   -2.5168   -0.2970    2.0983 C   0  0  0  0  0
   -3.7773    0.6082    2.1179 C   0  0  0  0  0
   -2.9192    1.5254    1.2058 C   0  0  0  0  0
   -4.9609    0.0191    1.4267 N   0  0  0  0  0
   -6.1975    0.6214    1.4849 C   0  0  0  0  0
   -6.4420    1.5834    2.2154 O   0  0  0  0  0
   -7.2783   -0.0055    0.5920 C   0  0  0  0  0
   -8.1818    1.0439    0.0871 N   0  0  0  0  0
   -7.6186    1.8248   -0.9550 C   0  0  0  0  0
   -6.5434    1.3466   -1.6066 N   0  0  0  0  0
   -6.0418    2.1139   -2.5799 C   0  0  0  0  0
   -6.5006    3.3097   -2.9624 N   0  0  0  0  0
   -7.5782    3.7684   -2.3217 C   0  0  0  0  0
   -8.2203    3.0522   -1.3024 C   0  0  0  0  0
   -9.3811    3.6002   -0.6904 C   0  0  0  0  0
   -9.8768    4.8591   -1.0551 C   0  0  0  0  0
   -9.2057    5.5670   -2.0544 C   0  0  0  0  0
   -8.0803    5.0147   -2.6756 C   0  0  0  0  0
  -11.0919    5.4530   -0.3852 C   0  0  0  0  0
  -10.8053    6.6072    0.2777 F   0  0  0  0  0
  -12.0751    5.7660   -1.2736 F   0  0  0  0  0
  -11.6667    4.6278    0.5331 F   0  0  0  0  0
    1.9889   -0.2904    0.7541 H   0  0  0  0  0
    1.7978   -1.7404   -0.2200 H   0  0  0  0  0
   -0.0444   -1.3529    1.4073 H   0  0  0  0  0
   -0.6191   -1.5036   -0.2318 H   0  0  0  0  0
   -0.3229    1.0424    1.4312 H   0  0  0  0  0
   -1.1758    1.0320   -1.5079 H   0  0  0  0  0
   -0.9192    2.4162   -0.4709 H   0  0  0  0  0
    0.9596    2.0845   -2.0450 H   0  0  0  0  0
    1.4527    2.0516   -0.3584 H   0  0  0  0  0
    2.6504    0.3154   -1.3973 H   0  0  0  0  0
    2.0652   -1.4817   -5.7234 H   0  0  0  0  0
   -0.2518   -2.3602   -5.7038 H   0  0  0  0  0
   -1.6329   -2.0276   -3.6485 H   0  0  0  0  0
    3.1520    0.8762   -3.8778 H   0  0  0  0  0
    3.8168   -0.5113   -4.5116 H   0  0  0  0  0
   -1.8018   -0.0685    2.8995 H   0  0  0  0  0
   -2.7036   -1.3753    2.0916 H   0  0  0  0  0
   -4.0322    1.0146    3.1014 H   0  0  0  0  0
   -3.4579    2.0487    0.4096 H   0  0  0  0  0
   -2.3146    2.2538    1.7615 H   0  0  0  0  0
   -4.7693   -0.5698    0.6196 H   0  0  0  0  0
   -7.8615   -0.6767    1.2326 H   0  0  0  0  0
   -6.8532   -0.6218   -0.2071 H   0  0  0  0  0
   -8.3674    1.6768    0.8695 H   0  0  0  0  0
   -5.1754    1.7296   -3.1084 H   0  0  0  0  0
   -9.9013    3.0319    0.0801 H   0  0  0  0  0
   -9.5534    6.5530   -2.3598 H   0  0  0  0  0
   -7.5746    5.5792   -3.4568 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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
  3 14  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 54  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315933

>  <PubChem CID>
54768835

>  <Formula>
C25H28F3N7O

>  <Molecular Weight>
499.542000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC(CCC1C2=C(C=CC=N2)N)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC(CCC1C2=C(C=CC=N2)N)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H28F3N7O/c26-25(27,28)16-5-8-21-19(10-16)24(33-14-32-21)31-11-22(36)34-17-12-35(13-17)18-6-3-15(4-7-18)23-20(29)2-1-9-30-23/h1-2,5,8-10,14-15,17-18H,3-4,6-7,11-13,29H2,(H,34,36)(H,31,32,33)

>  <InChI Key>
GEASWLLRXOGPGB-UHFFFAOYSA-N

