Molecule FYI-1007060

A

Molecule Summary:

ID: FYI-1007060
Names:
InChIKey: WLFUSBJSTNSJLY-UHFFFAOYSA-N
SMILES: O=C3NC(c2ccc(Oc1ccccc1)cc2)Nc4ccc(N(=O)=O)cc34

Received at FYIcenter.com on: 2024-01-28

Molecule ID: FYI-1007060 Edit

Molecule Structure InChIKey: WLFUSBJSTNSJLY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C3NC(c2ccc(Oc1ccccc1)cc2)Nc4ccc(N(=O)=O)cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1007060
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   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
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.1000    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  1  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
  7  2  1  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  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15  4  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007060-3D
FYIcenter.com

 42 45  0  0  1  0  0  0  0  0999 V2000
    1.9399    2.0017   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    0.8764   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -0.2092   -0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -1.5518   -0.2392 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7807   -2.5386    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -2.4693    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -3.3961    2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -4.4450    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260   -5.4365    2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -5.8959    3.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -5.9626    4.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -6.4198    5.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -6.8669    6.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -6.8634    5.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -6.3776    4.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -4.4949    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -3.5480   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -1.7154    0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.6926    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -0.9316    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    0.1137    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.4231    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    2.5256    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    2.2445    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    3.6698   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.6905   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.6281   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -0.0183   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -1.7301   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786   -1.6913    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -3.2988    3.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -5.6495    3.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   -6.4291    5.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -7.2276    7.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5760   -7.2353    6.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137   -6.3718    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084   -5.2842   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -3.6201   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737   -2.6596    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -1.9395    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -0.1051    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    2.7032   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
$$$$

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2024-02-11, 644👍, 0💬