
 CHEMBL3691852

 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.3394   -2.0763   -0.6699 C   0  0  0  0  0
    0.1637   -2.3759   -0.9177 C   0  0  0  0  0
    0.7366   -2.0995    0.4674 C   0  0  0  0  0
    0.2072   -0.6629    0.4818 C   0  0  0  0  0
   -1.3220   -0.8438    0.2811 C   0  0  0  0  0
   -1.9931   -1.1266    1.5448 N   0  0  0  0  0
   -2.4542   -0.0721    2.3188 C   0  0  0  0  0
   -3.5172   -0.3578    3.0991 N   0  0  0  0  0
   -3.9621    0.6317    3.9200 C   0  0  0  0  0
   -3.3849    1.8914    3.9826 C   0  0  0  0  0
   -2.3190    2.1928    3.1966 N   0  0  0  0  0
   -1.8760    1.1971    2.3851 C   0  0  0  0  0
   -3.9480    2.9360    4.9171 C   0  0  0  0  0
   -3.0257    3.4357    5.7892 F   0  0  0  0  0
   -4.4703    4.0134    4.2635 F   0  0  0  0  0
   -4.9645    2.4648    5.7008 F   0  0  0  0  0
    0.7438   -0.1296   -0.7684 N   0  0  0  0  0
    0.8183   -1.2304   -1.7264 C   0  0  0  0  0
    0.8894    1.2279   -0.9552 C   0  0  0  0  0
    0.5868    2.0544   -0.0965 O   0  0  0  0  0
    1.6166    1.7029   -2.1478 C   0  0  0  0  0
    2.9030    2.2040   -1.8683 C   0  0  0  0  0
    3.7430    2.6299   -2.8948 C   0  0  0  0  0
    3.3129    2.5433   -4.2138 C   0  0  0  0  0
    2.0274    2.0753   -4.5014 C   0  0  0  0  0
    1.1500    1.6866   -3.4678 C   0  0  0  0  0
   -0.1857    1.3532   -3.8102 N   0  0  0  0  0
   -0.5638    1.1926   -5.1137 N   0  0  0  0  0
   -1.8686    0.9406   -5.0080 C   0  0  0  0  0
   -2.2439    0.9453   -3.6656 C   0  0  0  0  0
   -1.1788    1.1802   -2.8984 N   0  0  0  0  0
   -1.8604   -1.8515   -1.6067 H   0  0  0  0  0
   -1.8285   -2.9424   -0.2083 H   0  0  0  0  0
    0.3518   -3.3696   -1.3283 H   0  0  0  0  0
    0.3195   -2.7344    1.2551 H   0  0  0  0  0
    1.8305   -2.1531    0.4902 H   0  0  0  0  0
    0.5126   -0.0808    1.3527 H   0  0  0  0  0
   -1.7909    0.0089   -0.2251 H   0  0  0  0  0
   -2.7117   -1.8457    1.5444 H   0  0  0  0  0
   -4.8137    0.3617    4.5378 H   0  0  0  0  0
   -1.0236    1.4771    1.7781 H   0  0  0  0  0
    1.8717   -1.4259   -1.9481 H   0  0  0  0  0
    0.2787   -1.0187   -2.6487 H   0  0  0  0  0
    3.2458    2.2680   -0.8360 H   0  0  0  0  0
    4.7285    3.0264   -2.6625 H   0  0  0  0  0
    3.9673    2.8647   -5.0208 H   0  0  0  0  0
    1.7105    2.0556   -5.5436 H   0  0  0  0  0
   -2.4627    0.7727   -5.8954 H   0  0  0  0  0
   -3.2142    0.7890   -3.2160 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 18  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 17  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 12 41  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 48  1  0  0  0
 30 31  2  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691852

>  <PubChem CID>
86270844

>  <Formula>
C20H18F3N7O

>  <Molecular Weight>
429.407000

>  <IUPAC Name>
[2-(triazol-2-yl)phenyl]-[5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-3-azabicyclo[2.2.1]heptan-3-yl]methanone

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C2CC(C1NC3=NC=C(N=C3)C(F)(F)F)N(C2)C(=O)C4=CC=CC=C4N5N=CC=N5

>  <Isomeric SMILES>
C1C2CC(C1NC3=NC=C(N=C3)C(F)(F)F)N(C2)C(=O)C4=CC=CC=C4N5N=CC=N5

>  <InChI Std. ID>
InChI=1S/C20H18F3N7O/c21-20(22,23)17-9-25-18(10-24-17)28-14-7-12-8-16(14)29(11-12)19(31)13-3-1-2-4-15(13)30-26-5-6-27-30/h1-6,9-10,12,14,16H,7-8,11H2,(H,25,28)

>  <InChI Key>
FFRFKFZPBDAESX-UHFFFAOYSA-N

