Molecule FYI-1005123

A

Molecule Summary:

ID: FYI-1005123
Names:
InChIKey: LSOCYSGCDSKWRO-UHFFFAOYSA-N
SMILES: c4ccc(Nc3cc1ccccc1[n+](CCCCCC2CCCCC2)c3)cc4

Received at FYIcenter.com on: 2023-10-15

Molecule ID: FYI-1005123 Edit

Molecule Structure InChIKey: LSOCYSGCDSKWRO-UHFFFAOYSA-N

Molecule Structure SMILES String: c4ccc(Nc3cc1ccccc1[n+](CCCCCC2CCCCC2)c3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005123
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    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
    7.2747    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   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
    4.8497    2.8000    0.0000 C   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
    6.0623    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
    8.4871    0.7000    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
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  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  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 14  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
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 12  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005123-3D
FYIcenter.com

 61 64  0     0  0  0  0  0  0999 V2000
    2.0095   -1.1920   -1.0712 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1877    1.7925    0.6680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.1900   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -1.2447    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4905    1.1001    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    0.0975   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -1.5106    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9825    0.8302    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382   -0.2249    1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -0.9972   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -0.6818   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.7484   -2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.4528   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -2.2064   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.0950   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -1.9113    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    0.4416    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -0.5686    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -3.5324   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -2.9711    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -4.5723    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -4.2930    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    2.9813    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    4.1837    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    2.9544    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    5.3592   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    4.1297    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    5.3321   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   -0.5800   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -2.1893    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -0.9111    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962    1.5738    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    1.8170   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694    1.0496   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.2129    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653   -1.9825    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6197   -2.2196    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    1.7606    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103    0.4943   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410    0.1702    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3109   -0.4422    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -1.0937   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7158   -1.8753   -3.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3413   -0.5632   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -2.2493   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.8305   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.3141    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1224   -2.7765    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3766   -5.6028   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -5.1063    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    4.2174    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    2.0364    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    6.2955   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    4.1095   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    6.2474   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  2 54  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  2  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2318👍, 0💬