
 CHEMBL3659226

 51 55  0  0  0  0  0  0  0  0999 V2000
    8.2094   -2.0292    2.0353 C   0  0  0  0  0
    7.2148   -1.2530    1.2279 C   0  0  0  0  0
    6.1977   -1.9473    0.6719 N   0  0  0  0  0
    5.2483   -1.2621   -0.0419 C   0  0  0  0  0
    5.2799    0.1170   -0.1951 C   0  0  0  0  0
    6.3633    0.8114    0.3676 C   0  0  0  0  0
    7.3328    0.1223    1.0927 C   0  0  0  0  0
    4.2516    0.8489   -0.8259 N   0  0  0  0  0
    2.9800    0.3884   -0.9630 N   0  0  0  0  0
    2.3604    1.4175   -1.5416 C   0  0  0  0  0
    3.2360    2.4982   -1.6547 C   0  0  0  0  0
    4.4275    2.1664   -1.1561 N   0  0  0  0  0
    4.3187   -2.1647   -0.7943 C   0  0  0  0  0
    4.1478   -1.9935   -2.0010 O   0  0  0  0  0
    3.7853   -3.2391   -0.1131 N   0  0  0  0  0
    3.5804   -3.4232    1.3094 C   0  0  0  0  0
    2.0953   -3.0398    1.4261 C   0  0  0  0  0
    1.5168   -3.5312    0.0773 C   0  0  0  0  0
    2.7572   -4.1091   -0.6318 C   0  0  0  0  0
    3.1413   -5.4400    0.0489 C   0  0  0  0  0
    3.7012   -4.9548    1.4211 C   0  0  0  0  0
    4.2097   -6.1824   -0.7629 C   0  0  0  0  0
    4.4417   -7.4597   -0.1567 O   0  0  0  0  0
    5.3502   -8.2565   -0.7954 C   0  0  0  0  0
    5.2084   -9.6300   -0.6308 C   0  0  0  0  0
    6.0285  -10.5598   -1.1822 N   0  0  0  0  0
    7.0534  -10.0909   -1.9232 C   0  0  0  0  0
    7.2943   -8.7431   -2.1326 C   0  0  0  0  0
    6.4281   -7.8134   -1.5567 C   0  0  0  0  0
    8.1290   -3.0996    1.8212 H   0  0  0  0  0
    8.0238   -1.8744    3.1025 H   0  0  0  0  0
    9.2300   -1.7140    1.7973 H   0  0  0  0  0
    6.4446    1.8938    0.2798 H   0  0  0  0  0
    8.1572    0.6603    1.5517 H   0  0  0  0  0
    1.3217    1.3378   -1.8305 H   0  0  0  0  0
    3.0690    3.4900   -2.0514 H   0  0  0  0  0
    4.2321   -2.8607    1.9778 H   0  0  0  0  0
    1.6013   -3.4984    2.2879 H   0  0  0  0  0
    1.9808   -1.9520    1.4999 H   0  0  0  0  0
    1.1115   -2.6783   -0.4792 H   0  0  0  0  0
    0.7183   -4.2677    0.2091 H   0  0  0  0  0
    2.6771   -4.1375   -1.7209 H   0  0  0  0  0
    2.2753   -6.0955    0.1998 H   0  0  0  0  0
    4.7498   -5.2472    1.5498 H   0  0  0  0  0
    3.1307   -5.3576    2.2643 H   0  0  0  0  0
    5.1300   -5.5887   -0.7817 H   0  0  0  0  0
    3.8519   -6.3339   -1.7888 H   0  0  0  0  0
    4.3946  -10.0348   -0.0359 H   0  0  0  0  0
    7.7010  -10.8488   -2.3547 H   0  0  0  0  0
    8.1424   -8.4191   -2.7256 H   0  0  0  0  0
    6.6344   -6.7592   -1.7037 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  7 34  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 35  1  0  0  0
 11 12  2  0  0  0
 11 36  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 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3659226

>  <PubChem CID>
90412885

>  <Formula>
C21H22N6O2

>  <Molecular Weight>
390.447000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=CN=CC=C5

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C21H22N6O2/c1-14-4-6-19(27-23-9-10-24-27)20(25-14)21(28)26-16-5-7-18(26)15(11-16)13-29-17-3-2-8-22-12-17/h2-4,6,8-10,12,15-16,18H,5,7,11,13H2,1H3

>  <InChI Key>
BFKVCDQIAXRADW-UHFFFAOYSA-N

