
 CHEMBL1807053

 52 53  0  0  0  0  0  0  0  0999 V2000
    2.6650    0.3424   -3.0849 C   0  0  0  0  0
    3.7578    0.6030   -2.0582 C   0  0  0  0  0
    3.2298    1.1200   -0.7030 C   0  0  0  0  0
    2.3848    0.0582    0.0286 C   0  0  0  0  0
    1.7522    0.6005    1.3063 C   0  0  0  0  0
    4.3722    1.4577    0.1537 N   0  0  0  0  0
    4.9463    2.7297   -0.0113 C   0  0  0  0  0
    4.2470    3.7081   -0.6213 N   0  0  0  0  0
    4.8212    4.9421   -0.7008 C   0  0  0  0  0
    6.0861    5.2123   -0.1505 C   0  0  0  0  0
    6.8088    4.2305    0.4531 N   0  0  0  0  0
    6.2163    3.0144    0.5290 C   0  0  0  0  0
    6.9095    1.9561    1.0999 O   0  0  0  0  0
    8.1762    2.3386    1.6234 C   0  0  0  0  0
    6.7977    6.5000   -0.2743 C   0  0  0  0  0
    6.2758    7.7262    0.1850 C   0  0  0  0  0
    6.9816    8.9156   -0.0463 C   0  0  0  0  0
    8.2003    8.9147   -0.7345 C   0  0  0  0  0
    8.7570    7.7042   -1.1300 C   0  0  0  0  0
    8.0605    6.5139   -0.9022 C   0  0  0  0  0
    8.7352   10.1537   -0.9427 O   0  0  0  0  0
    9.7492   10.2676   -1.9285 C   0  0  0  0  0
    9.9314   11.5765   -2.2099 F   0  0  0  0  0
   10.9157    9.7661   -1.4728 F   0  0  0  0  0
    9.4059    9.6416   -3.0745 F   0  0  0  0  0
    5.0864    7.6708    0.8676 O   0  0  0  0  0
    4.3904    8.8950    1.0721 C   0  0  0  0  0
    4.0008    5.9652   -1.4267 C   0  0  0  0  0
    3.1133    0.1001   -4.0540 H   0  0  0  0  0
    2.0303    1.2239   -3.2173 H   0  0  0  0  0
    2.0335   -0.5025   -2.7972 H   0  0  0  0  0
    4.4509    1.3389   -2.4851 H   0  0  0  0  0
    4.3401   -0.3154   -1.9108 H   0  0  0  0  0
    2.5824    1.9898   -0.8733 H   0  0  0  0  0
    3.0006   -0.8147    0.2762 H   0  0  0  0  0
    1.5742   -0.2918   -0.6187 H   0  0  0  0  0
    2.5104    0.9149    2.0302 H   0  0  0  0  0
    1.1382   -0.1723    1.7791 H   0  0  0  0  0
    1.1074    1.4584    1.0887 H   0  0  0  0  0
    5.1071    0.7538    0.1567 H   0  0  0  0  0
    8.6411    1.4464    2.0539 H   0  0  0  0  0
    8.0687    3.0781    2.4243 H   0  0  0  0  0
    8.8392    2.7064    0.8322 H   0  0  0  0  0
    6.5988    9.8723    0.2961 H   0  0  0  0  0
    9.7232    7.6407   -1.6231 H   0  0  0  0  0
    8.5036    5.5744   -1.2334 H   0  0  0  0  0
    3.4055    8.6541    1.4830 H   0  0  0  0  0
    4.2336    9.4258    0.1268 H   0  0  0  0  0
    4.9111    9.5253    1.7997 H   0  0  0  0  0
    4.6210    6.6288   -2.0357 H   0  0  0  0  0
    3.4121    6.5536   -0.7172 H   0  0  0  0  0
    3.2980    5.4722   -2.1073 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 27  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1807053

>  <PubChem CID>
9822241

>  <Formula>
C19H24F3N3O3

>  <Molecular Weight>
399.414000

>  <IUPAC Name>
3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-N-pentan-3-ylpyrazin-2-amine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(CC)NC1=NC(=C(N=C1OC)C2=C(C=C(C=C2)OC(F)(F)F)OC)C

>  <Isomeric SMILES>
CCC(CC)NC1=NC(=C(N=C1OC)C2=C(C=C(C=C2)OC(F)(F)F)OC)C

>  <InChI Std. ID>
InChI=1S/C19H24F3N3O3/c1-6-12(7-2)24-17-18(27-5)25-16(11(3)23-17)14-9-8-13(10-15(14)26-4)28-19(20,21)22/h8-10,12H,6-7H2,1-5H3,(H,23,24)

>  <InChI Key>
PSUFQBRCUSJTDO-UHFFFAOYSA-N

