
 CHEMBL3641734

 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.7510    1.2513   -1.4939 C   0  0  0  0  0
   -2.7890   -0.2825   -1.4576 C   0  0  0  0  0
   -1.5161   -0.8582   -1.7844 O   0  0  0  0  0
   -0.4567   -0.3802   -0.9259 C   0  0  0  0  0
   -0.4338    1.1755   -0.9316 C   0  0  0  0  0
   -1.7290    1.8012   -0.5849 N   0  0  0  0  0
   -0.5032   -1.0882    0.4227 C   0  0  0  0  0
   -0.6808   -2.4824    0.4612 C   0  0  0  0  0
   -0.7218   -3.1739    1.6794 C   0  0  0  0  0
   -0.5833   -2.5016    2.9057 C   0  0  0  0  0
   -0.3798   -1.1178    2.8543 C   0  0  0  0  0
   -0.3308   -0.4230    1.6400 C   0  0  0  0  0
   -0.6974   -3.1914    4.1224 N   0  0  0  0  0
   -1.0673   -2.7696    5.3937 C   0  0  0  0  0
   -1.0722   -3.7094    6.3493 N   0  0  0  0  0
   -1.4662   -3.3251    7.5843 C   0  0  0  0  0
   -1.8725   -2.0507    7.9171 C   0  0  0  0  0
   -1.8373   -1.1666    6.8693 C   0  0  0  0  0
   -1.4431   -1.4992    5.6213 N   0  0  0  0  0
   -2.2646   -1.8396    9.1963 O   0  0  0  0  0
   -2.5592   -0.5027    9.6256 C   0  0  0  0  0
   -1.3256    0.3050   10.0110 C   0  0  0  0  0
   -0.9127    1.0766    8.9777 F   0  0  0  0  0
   -1.5988    1.1312   11.0462 F   0  0  0  0  0
   -0.2901   -0.4794   10.3794 F   0  0  0  0  0
   -0.9650   -4.8883    1.6356 Cl  0  0  0  0  0
   -2.5353    1.5938   -2.5130 H   0  0  0  0  0
   -3.7308    1.6543   -1.2170 H   0  0  0  0  0
   -3.5101   -0.6474   -2.1963 H   0  0  0  0  0
   -3.1163   -0.6457   -0.4766 H   0  0  0  0  0
    0.4791   -0.7074   -1.3974 H   0  0  0  0  0
    0.3451    1.5632   -0.2660 H   0  0  0  0  0
   -0.1651    1.5158   -1.9402 H   0  0  0  0  0
   -1.9761    1.5253    0.3666 H   0  0  0  0  0
   -0.8008   -3.0322   -0.4713 H   0  0  0  0  0
   -0.2346   -0.5484    3.7690 H   0  0  0  0  0
   -0.1556    0.6484    1.6881 H   0  0  0  0  0
   -0.6527   -4.2008    4.0783 H   0  0  0  0  0
   -1.4455   -4.1124    8.3339 H   0  0  0  0  0
   -2.1328   -0.1282    6.9606 H   0  0  0  0  0
   -3.1802   -0.6172   10.5203 H   0  0  0  0  0
   -3.1863    0.0322    8.9024 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 21 42  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641734

>  <PubChem CID>
68325629

>  <Formula>
C16H16ClF3N4O2

>  <Molecular Weight>
388.775000

>  <IUPAC Name>
N-(2-chloro-4-morpholin-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-amine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1COC(CN1)C2=CC(=C(C=C2)NC3=NC=C(C=N3)OCC(F)(F)F)Cl

>  <Isomeric SMILES>
C1COC(CN1)C2=CC(=C(C=C2)NC3=NC=C(C=N3)OCC(F)(F)F)Cl

>  <InChI Std. ID>
InChI=1S/C16H16ClF3N4O2/c17-12-5-10(14-8-21-3-4-25-14)1-2-13(12)24-15-22-6-11(7-23-15)26-9-16(18,19)20/h1-2,5-7,14,21H,3-4,8-9H2,(H,22,23,24)

>  <InChI Key>
GKZIIVLHQPGYIY-UHFFFAOYSA-N

