Molecule Editor

Molecule ID: FYI-1004759 Edit

Molecule Structure InChIKey: MRXBCEQZNKUUIP-DEOSSOPVSA-N

Molecule Structure SMILES String: NC4=N[C@@](c2cccc(c1cncnc1)c2)(c3ccnc(C(F)F)c3)c5cccc(F)c45

Download SDF Download SVG Structure in 2D SDF:

FYI-1004759
FYIcenter.com

 32 36  0  0  1  0  0  0  0  0999 V2000
    5.0717    2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4374    4.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070    6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030    7.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    8.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    9.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9781    9.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4835    7.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   10.7630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    8.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    6.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    9.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    4.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    3.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    7.5565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678    2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8417    0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2073    2.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9506    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27  3  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004759-3D
FYIcenter.com

 48 52  0     1  0  0  0  0  0999 V2000
    5.4466   -2.1950    0.8780 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    5.4018   -0.6857 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    3.6143   -1.1380 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.9862    1.5641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062   -2.2199    2.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    3.9701    0.9183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685   -2.3696    0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471   -0.2034    1.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -0.2470    0.2491 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5326   -0.4033   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.9515   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983    1.2549    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.1576    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -1.4787    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.0877   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -0.8670    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -1.6710   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -1.4676    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    1.9605   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    1.9054    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -1.5019   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.2105   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -0.9840   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -2.3058   -2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    3.3042   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -2.2215   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    3.2514    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -1.4140   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    4.0928   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -2.4188   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.3191    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1630   -1.2497    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.6893   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.3325    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -1.7887   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.5083   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.4033    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    0.1616   -2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -1.2030   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -2.8654   -3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -2.4371    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -2.5774    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -2.7113   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    3.8055    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    4.0873   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -3.3421   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    0.5491    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1626   -1.1836    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 25  2  0  0  0  0
  6 27  1  0  0  0  0
  7 30  2  0  0  0  0
  7 32  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 22  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 17 24  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 19 25  1  0  0  0  0
 19 36  1  0  0  0  0
 20 27  2  0  0  0  0
 20 37  1  0  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
M  END
$$$$