Molecule FYI-1006649

A

Molecule Summary:

ID: FYI-1006649
Names:
InChIKey: SIUSWTNFFIAVPS-UHFFFAOYSA-N
SMILES: Cc3c(c1cccc(N(=O)=O)c1)c(=O)oc4cc(OCCn2ccnn2)ccc34

Received at FYIcenter.com on: 2024-01-09

Molecule ID: FYI-1006649 Edit

Molecule Structure InChIKey: SIUSWTNFFIAVPS-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3c(c1cccc(N(=O)=O)c1)c(=O)oc4cc(OCCn2ccnn2)ccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006649
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.7029    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9369    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5526    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.2000    0.0000 O   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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 15  1  0  0  0  0
 20 11  2  0  0  0  0
 20  7  1  0  0  0  0
 21  3  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 25  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006649-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.2643   -2.9921   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -1.5142   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -0.9897    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -1.8354   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -2.3368    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -3.0388    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -3.2254   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055   -2.7215   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507   -2.8431   -2.5107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7917   -3.3241   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -2.4557   -3.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -2.0533   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    0.4903    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    0.9671    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    1.3047    0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    0.7770    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    1.7172    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    1.2879    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    2.1160   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    3.3868    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    4.1979    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    5.4846    1.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    6.7267    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6002   -0.5959    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3700   -3.2195   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0193   -0.4358    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -2.0692    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 36  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 29  2  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-15, 211👍, 0💬