Molecule FYI-1002782

A

Molecule Summary:

ID: FYI-1002782
Names:
InChIKey: XNAFHPAONUQCQY-LTGZKZEYSA-N
SMILES: Cc1cc(N(=O)=O)ccc1NN=c3c(C)nn(C(=O)c2ccccc2F)c3=O

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002782 Edit

Molecule Structure InChIKey: XNAFHPAONUQCQY-LTGZKZEYSA-N

Molecule Structure SMILES String: Cc1cc(N(=O)=O)ccc1NN=c3c(C)nn(C(=O)c2ccccc2F)c3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002782
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.3806    8.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    7.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8446    4.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    6.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    7.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    9.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369   10.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    9.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215   10.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7139   10.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368    9.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674    8.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    8.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0056    6.9971    0.0000 F   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  1  0  0  0  0
  7  6  2  0  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
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002782-3D
FYIcenter.com

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.0503   -3.7591   -2.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -3.3845   -2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -3.5554   -3.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -3.2752   -3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -3.4791   -4.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -3.8546   -5.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -3.2632   -3.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -2.8107   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -2.6081   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -2.8678   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -2.6183    0.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -2.5602    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -1.9277    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -1.7732    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -2.4912   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -0.9495    1.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.5615    2.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    0.4054    3.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.7233    4.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    1.0842    3.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184    0.3906    3.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    1.0799    3.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    2.4643    3.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    3.1558    3.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    2.4683    3.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    3.1839    4.0457 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -1.1410    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -1.1130    2.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -4.4136   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -4.3294   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -2.8647   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -3.9213   -4.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586   -2.5976   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -2.2298    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -2.1771    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -3.1007   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680   -3.1366    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095   -1.7600   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -0.6925    3.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653    0.5326    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    3.0015    3.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    4.2336    4.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2913👍, 0💬