Molecule FYI-1002573

A

Molecule Summary:

ID: FYI-1002573
Names:
InChIKey: KQAWFNMIMSFKOS-UHFFFAOYSA-N
SMILES: O=C(Nc1ccccc1C(=O)Nc2ccccn2)c4cc3ccccc3o4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002573 Edit

Molecule Structure InChIKey: KQAWFNMIMSFKOS-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccccc1C(=O)Nc2ccccn2)c4cc3ccccc3o4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002573
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.1655    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    9.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    9.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    8.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   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  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
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 21 19  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-1002573-3D
FYIcenter.com

 42 45  0     0  0  0  0  0  0999 V2000
    1.7668   -0.6089    0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -3.6192   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.2156    1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -1.5002    0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    1.2967   -0.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    2.9700   -1.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -1.5406   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   -0.3750    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -1.9200   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -1.6984    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -2.5361   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -0.6460    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -2.4184   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -1.4959   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    0.8475    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -2.9694   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -0.8644    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    0.6935    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -0.2800    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    0.8692    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -3.1879   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333   -2.1355   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    2.5869   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    3.3802    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0884    5.0786   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    4.2093   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -3.5740   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.5547    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -2.3809   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    1.7346    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -3.8377   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -0.0535    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361   -0.2318    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345    1.7984    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -4.1773   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -2.3056   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    0.7660   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    3.1184    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    5.3020    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    6.0631   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    4.4966   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 2698👍, 0💬