Molecule FYI-1012232

A

Molecule Summary:

ID: FYI-1012232
Names:
InChIKey: GVKYTMYPEPFSLC-UHFFFAOYSA-N
SMILES: CC(=O)Nc4cccc(Oc2cc(N(=O)=O)cc3oc1ccccc1[nH]c(=O)c23)c4

Received at FYIcenter.com on: 2024-08-18

Molecule ID: FYI-1012232 Edit

Molecule Structure InChIKey: GVKYTMYPEPFSLC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Nc4cccc(Oc2cc(N(=O)=O)cc3oc1ccccc1[nH]c(=O)c23)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1012232
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.3463    8.1493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    9.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310    9.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4833    8.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    6.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    5.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   10.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   11.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538   11.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   10.4628    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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  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 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  9  1  0  0  0  0
 19  7  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21  5  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25  6  1  0  0  0  0
 25  1  1  0  0  0  0
 26 25  2  0  0  0  0
 27  3  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012232-3D
FYIcenter.com

 45 48  0     0  0  0  0  0  0999 V2000
   -3.0661   -1.1545   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.7353   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    0.1899   -3.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -4.2958    2.4020 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6039   -4.1158    1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    2.4277    1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    1.1513   -1.8668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -3.7840    1.6543 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1554    2.4482    1.3304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -0.8390   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -1.4259   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -1.2397   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    1.2334   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    0.1359   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.1774   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -2.4144    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -2.2111   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -2.7996    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    2.4918   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.2942    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -0.0707   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752    2.6540    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    1.5551    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    0.8478   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    1.5182    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -0.3396   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    1.2598   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    0.3308   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    2.8366    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    3.8735    2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9859   -2.5147   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8881    3.6366    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0486   -1.0628   -2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    1.7749    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    0.1293   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    2.8947    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    3.4567    3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    4.1749    3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    4.7531    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 29  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 30  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
$$$$

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2024-09-12, 1340👍, 0💬