
 CHEMBL3663484

 52 56  0  0  0  0  0  0  0  0999 V2000
    2.9740   -1.3986    5.0511 C   0  0  0  0  0
    3.9694   -1.4593    3.9314 C   0  0  0  0  0
    3.6577   -2.2294    2.8627 N   0  0  0  0  0
    4.5392   -2.2818    1.8092 C   0  0  0  0  0
    5.7158   -1.5391    1.7885 C   0  0  0  0  0
    6.0001   -0.7341    2.9024 C   0  0  0  0  0
    5.1300   -0.6988    3.9880 C   0  0  0  0  0
    6.5352   -1.3139    0.5772 C   0  0  0  0  0
    5.9618   -1.0024   -0.4613 O   0  0  0  0  0
    7.8979   -1.2856    0.7419 N   0  0  0  0  0
    8.7315   -2.1096    1.5872 C   0  0  0  0  0
    9.2063   -3.1777    0.5862 C   0  0  0  0  0
    9.2739   -2.3859   -0.7421 C   0  0  0  0  0
    8.8497   -0.9673   -0.3100 C   0  0  0  0  0
   10.0155   -0.3513    0.5186 C   0  0  0  0  0
    9.8977   -1.1479    1.8585 C   0  0  0  0  0
    9.8271    1.0808    0.8103 N   0  0  0  0  0
   10.2787    1.9646   -0.1849 C   0  0  0  0  0
   10.6245    1.5183   -1.4076 N   0  0  0  0  0
   11.0600    2.4248   -2.3194 C   0  0  0  0  0
   11.1847    3.7833   -2.0730 C   0  0  0  0  0
   10.8021    4.2351   -0.8111 C   0  0  0  0  0
   10.3286    3.3227    0.1296 C   0  0  0  0  0
   11.7300    4.7162   -3.1077 C   0  0  0  0  0
   10.9220    5.7902   -3.3265 F   0  0  0  0  0
   12.9398    5.2309   -2.7498 F   0  0  0  0  0
   11.9198    4.1370   -4.3253 F   0  0  0  0  0
    4.2060   -3.1928    0.7701 N   0  0  0  0  0
    2.9677   -3.7634    0.5546 C   0  0  0  0  0
    3.1632   -4.6483   -0.4739 C   0  0  0  0  0
    4.4802   -4.6492   -0.8262 N   0  0  0  0  0
    5.1132   -3.7712   -0.0560 N   0  0  0  0  0
    2.2929   -2.2545    5.0102 H   0  0  0  0  0
    2.3849   -0.4797    4.9745 H   0  0  0  0  0
    3.4811   -1.4188    6.0211 H   0  0  0  0  0
    6.8730   -0.0837    2.9003 H   0  0  0  0  0
    5.3439   -0.0680    4.8418 H   0  0  0  0  0
    8.2517   -2.5204    2.4782 H   0  0  0  0  0
   10.1703   -3.6178    0.8603 H   0  0  0  0  0
    8.4719   -3.9868    0.4984 H   0  0  0  0  0
    8.5577   -2.8102   -1.4551 H   0  0  0  0  0
   10.2690   -2.4155   -1.1964 H   0  0  0  0  0
    8.4462   -0.3500   -1.1148 H   0  0  0  0  0
   10.9989   -0.5329    0.0676 H   0  0  0  0  0
    9.6522   -0.4889    2.7005 H   0  0  0  0  0
   10.8271   -1.6733    2.1014 H   0  0  0  0  0
   10.2731    1.3436    1.6835 H   0  0  0  0  0
   11.3193    1.9985   -3.2867 H   0  0  0  0  0
   10.8705    5.2902   -0.5544 H   0  0  0  0  0
   10.0162    3.6706    1.1091 H   0  0  0  0  0
    2.0987   -3.4702    1.1238 H   0  0  0  0  0
    2.4409   -5.2840   -0.9641 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 28  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 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663484

>  <PubChem CID>
90445451

>  <Formula>
C21H20F3N7O

>  <Molecular Weight>
443.434000

>  <IUPAC Name>
[6-methyl-2-(triazol-1-yl)pyridin-3-yl]-[3-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC(=C(C=C1)C(=O)N2C3CCC2C(C3)NC4=NC=C(C=C4)C(F)(F)F)N5C=CN=N5

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)C(=O)N2C3CCC2C(C3)NC4=NC=C(C=C4)C(F)(F)F)N5C=CN=N5

>  <InChI Std. ID>
InChI=1S/C21H20F3N7O/c1-12-2-5-15(19(27-12)30-9-8-26-29-30)20(32)31-14-4-6-17(31)16(10-14)28-18-7-3-13(11-25-18)21(22,23)24/h2-3,5,7-9,11,14,16-17H,4,6,10H2,1H3,(H,25,28)

>  <InChI Key>
GHXZJXMDEVEHKN-UHFFFAOYSA-N

