
 CHEMBL3663517

 51 55  0  0  0  0  0  0  0  0999 V2000
    7.7857   -2.8739    2.5199 C   0  0  0  0  0
    7.2119   -2.0358    1.4190 C   0  0  0  0  0
    6.0525   -2.4562    0.8709 N   0  0  0  0  0
    5.4899   -1.7152   -0.1365 C   0  0  0  0  0
    6.0554   -0.5290   -0.5855 C   0  0  0  0  0
    7.2778   -0.1284   -0.0223 C   0  0  0  0  0
    7.8586   -0.8858    0.9922 C   0  0  0  0  0
    5.4360    0.3049   -1.5386 N   0  0  0  0  0
    4.0863    0.3679   -1.7020 N   0  0  0  0  0
    3.9552    1.3275   -2.6203 C   0  0  0  0  0
    5.2029    1.8760   -2.9199 C   0  0  0  0  0
    6.1450    1.2811   -2.1874 N   0  0  0  0  0
    4.4326   -2.4696   -0.8939 C   0  0  0  0  0
    4.4265   -2.4344   -2.1229 O   0  0  0  0  0
    3.6014   -3.3007   -0.1829 N   0  0  0  0  0
    3.2523   -3.3731    1.2186 C   0  0  0  0  0
    1.7455   -3.0612    1.1407 C   0  0  0  0  0
    1.3411   -3.6688   -0.2242 C   0  0  0  0  0
    2.6669   -4.2599   -0.7304 C   0  0  0  0  0
    2.9971   -5.5204    0.1287 C   0  0  0  0  0
    3.4228   -4.8790    1.4839 C   0  0  0  0  0
    4.0962   -6.2700   -0.4721 N   0  0  0  0  0
    4.4568   -7.4556    0.1370 C   0  0  0  0  0
    5.7463   -7.8042    0.0338 N   0  0  0  0  0
    6.1221   -8.9705    0.5987 C   0  0  0  0  0
    5.2610   -9.8023    1.2701 C   0  0  0  0  0
    3.9641   -9.3547    1.3329 C   0  0  0  0  0
    3.5446   -8.1953    0.7853 N   0  0  0  0  0
    5.6815  -11.0841    1.8850 C   0  0  0  0  0
    5.4652  -11.1129    3.2290 F   0  0  0  0  0
    5.0097  -12.1541    1.3789 F   0  0  0  0  0
    7.0039  -11.3616    1.7169 F   0  0  0  0  0
    7.2416   -3.8203    2.6084 H   0  0  0  0  0
    7.7101   -2.3434    3.4737 H   0  0  0  0  0
    8.8353   -3.1066    2.3163 H   0  0  0  0  0
    7.7734    0.7855   -0.3459 H   0  0  0  0  0
    8.7967   -0.5736    1.4404 H   0  0  0  0  0
    2.9778    1.5842   -3.0043 H   0  0  0  0  0
    5.4672    2.6719   -3.6026 H   0  0  0  0  0
    3.7964   -2.7167    1.8976 H   0  0  0  0  0
    1.1773   -3.4867    1.9737 H   0  0  0  0  0
    1.5748   -1.9786    1.1238 H   0  0  0  0  0
    0.9916   -2.8716   -0.8904 H   0  0  0  0  0
    0.5456   -4.4144   -0.1318 H   0  0  0  0  0
    2.7286   -4.3984   -1.8122 H   0  0  0  0  0
    2.1071   -6.1533    0.2306 H   0  0  0  0  0
    4.4676   -5.1028    1.7300 H   0  0  0  0  0
    2.7971   -5.2285    2.3121 H   0  0  0  0  0
    4.9388   -5.7302   -0.6484 H   0  0  0  0  0
    7.1763   -9.2122    0.4804 H   0  0  0  0  0
    3.1886   -9.9266    1.8377 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663517

>  <PubChem CID>
90412063

>  <Formula>
C20H19F3N8O

>  <Molecular Weight>
444.422000

>  <IUPAC Name>
[6-methyl-3-(triazol-2-yl)pyridin-2-yl]-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC=C(C=N5)C(F)(F)F

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC=C(C=N5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H19F3N8O/c1-11-2-4-16(31-26-6-7-27-31)17(28-11)18(32)30-13-3-5-15(30)14(8-13)29-19-24-9-12(10-25-19)20(21,22)23/h2,4,6-7,9-10,13-15H,3,5,8H2,1H3,(H,24,25,29)

>  <InChI Key>
APHKMEWYYNAEKH-UHFFFAOYSA-N

