Molecule FYI-1000454

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A

Molecule Summary:

ID: FYI-1000454
SMILES: O=C(NC(C(C)(C)C)C(N)=O)C1=NN(CCCC=C)C2=C1C=CC=C2

Received at FYIcenter.com on: 2021-07-07

Molecule ID: FYI-1000454 Edit

Molecule Structure SMILES String: O=C(NC(C(C)(C)C)C(N)=O)C1=NN(CCCC=C)C2=C1C=CC=C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1000454
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.3244    6.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1473    5.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    5.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5014    6.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478    5.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8938    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3551    8.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862    7.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8938    7.5659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8556    8.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7737    0.2911    0.0000 C   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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  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  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  1  0  0  0  0
 21 20  2  0  0  0  0
 21 12  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
 25 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000454-3D
FYIcenter.com

 51 52  0  0  1  0  0  0  0  0999 V2000
    2.3896   -0.6588   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -0.2894    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -0.9004    1.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -2.0550    0.8178 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8069   -3.2842    1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -2.9657    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -4.4848    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -3.7377    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -1.6509    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -0.6447    1.6044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -2.2794    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    0.8427    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.2405    2.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    2.2623    2.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    2.9621    3.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    2.0637    4.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.4334    4.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    0.5726    5.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    0.7696    6.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    2.5658    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925    1.6538    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.7107   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    2.6804   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500    3.5807   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843    3.5406    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -0.5064    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.3411   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -2.6941    3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.1436    3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -3.8356    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1974   -5.3863    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -4.7138    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -2.9853    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -3.9361    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -4.6630    2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.0947    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -0.3897    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    3.4122    3.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.7763    3.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    1.2749    4.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    2.6715    5.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    2.2179    4.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737    0.8054    3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.2645    6.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587    1.5822    6.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5015    0.1099    7.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    1.0167   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    2.7307   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    4.3250   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    4.2493    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
$$$$

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2022-10-01, 2263👍, 0💬