Molecule FYI-1007143

A

Molecule Summary:

ID: FYI-1007143
Names:
InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N
SMILES: Nc1ccccc1NC(=O)c3ccc(CNC(=O)OCc2cccnc2)cc3

Received at FYIcenter.com on: 2024-02-03

Molecule ID: FYI-1007143 Edit

Molecule Structure InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc1ccccc1NC(=O)c3ccc(CNC(=O)OCc2cccnc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007143
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.0000    0.0000 N   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
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    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
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  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  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 14  1  0  0  0  0
 28 27  2  0  0  0  0
 28 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007143-3D
FYIcenter.com

 48 50  0     0  0  0  0  0  0999 V2000
    4.1752   -0.5800    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -1.5495   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.1359    2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.2294    0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    0.1645    0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    2.4606    1.6826 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161    2.9031   -1.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -2.5839    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -3.1531    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -1.5325   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -1.8614    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -2.7864   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -1.3338    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -2.2587   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -0.9806   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374    0.8994    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015    2.0168    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1425    0.4700   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -1.3006    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.4279    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027    2.7239    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    1.1200    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3437    1.1772   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238    2.3042   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535    0.6499    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    2.2344   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    1.3112   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798    2.4227   -1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -3.4236    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -4.0708   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.7095    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -3.3481   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.8101    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -2.4202   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -2.2555   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.5608    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0897   -0.3874   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    1.1513    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.0326    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6567    3.6041    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1399    0.8516   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4591    2.8548   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4487   -0.2260    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    1.9636    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    3.2794    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    2.6412   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221    0.9670   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758    2.9736   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
$$$$

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2024-02-11, 1586👍, 0💬