Molecule FYI-1001701

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A

Molecule Summary:

ID: FYI-1001701
SMILES: O=P(N1CC1)(N2CC2)OCC3=CC(C=C(OC4=CC=CC(C(N5CCOCC5)=O)=C4)C([N+]([O-])=O)=C6)=C6O3

Received at FYIcenter.com on: 2022-11-11

Molecule ID: FYI-1001701 Edit

Molecule Structure SMILES String: O=P(N1CC1)(N2CC2)OCC3=CC(C=C(OC4=CC=CC(C(N5CCOCC5)=O)=C4)C([N+]([O-])=O)=C6)=C6O3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001701
FYIcenter.com

 37 42  0  0  0  0  0  0  0  0999 V2000
   17.5655    5.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3530    6.0208    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3530    7.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0530    8.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6530    8.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3530    4.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6530    3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0530    3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1406    5.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9281    6.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7157    5.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4368    5.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5694    3.9284    0.0000 O   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
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
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 17 16  1  0  0  0  0
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 19 18  1  0  0  0  0
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 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
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 35 31  2  0  0  0  0
 36 13  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001701-3D
FYIcenter.com

 62 67  0  0  0  0  0  0  0  0999 V2000
    0.9781    0.1196    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.1022   -0.0210 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.4933   -1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    1.6943   -2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    1.2062   -2.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    0.6716    1.6102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -0.2025    2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -0.0964    2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    0.0828   -0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    1.2519   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    1.0768   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198   -0.0032   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140    0.5418   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    0.0072   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8900    0.8886   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1748    0.4045   -0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490   -0.7797    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064   -1.0403    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9675   -2.3007    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7454   -3.2620    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3469   -2.9673   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1501   -4.0059   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3071   -3.6630   -1.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0396   -2.3887   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2472   -4.1397   -3.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9858   -4.6835   -2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385   -5.1600   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7170    3.1560   -0.3620 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.5056    0.9916   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    1.9125   -3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    0.1669   -2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.2910    3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -1.1164    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.4993    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -0.9498    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    2.1363    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608    1.3880   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 40  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
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  9 10  1  0  0  0  0
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 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 35 62  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-11-21, 1713👍, 0💬