Molecule FYI-1003764

A

Molecule Summary:

ID: FYI-1003764
Names:
InChIKey: TVEQULQKHHXQRC-UHFFFAOYSA-N
SMILES: COC(c1ccc(CCC(=O)NCN)cc1)C(CCCN)NOCCO

Received at FYIcenter.com on: 2023-07-25

Molecule ID: FYI-1003764 Edit

Molecule Structure InChIKey: TVEQULQKHHXQRC-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(c1ccc(CCC(=O)NCN)cc1)C(CCCN)NOCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1003764
FYIcenter.com

 26 26  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   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 N   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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 O   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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16 15  2  0  0  0  0
 16  4  1  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003764-3D
FYIcenter.com

 58 58  0  0  1  0  0  0  0  0999 V2000
    0.9856    0.1394    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.1512   -0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.3251   -1.3413 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5244    0.5989   -2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.9745   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    2.8069   -3.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.2867   -4.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    3.1741   -5.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    4.3199   -6.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    5.1832   -7.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    4.9937   -7.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    6.2323   -7.4581 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    7.0676   -8.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    8.0577   -8.5571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.9184   -4.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0805   -3.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614   -0.5412   -1.2502 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2290    0.7885   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559    0.6286   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475    1.9821   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8950    1.8145   -0.8695 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999   -1.4391   -0.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -2.7250   -0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -3.6837    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -5.0209    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -5.5682   -0.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    0.3656    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -0.8381   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    0.9133   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -1.3010   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    2.4013   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    3.8631   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    3.5633   -5.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    2.5790   -6.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320    3.9315   -6.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    4.9591   -5.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    6.1899   -7.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    7.5101   -8.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    6.4852   -9.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    8.6185   -7.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    8.6942   -9.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4498   -0.9818   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -0.9972   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    1.2621   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    1.4845   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665    0.1784   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704   -0.0496   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    2.4469    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710    2.6601   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1601    1.1721   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3397    2.7048   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -1.0988    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -3.3408    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -3.7779    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -4.9092    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -5.7413    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -4.8760   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
$$$$

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2023-08-03, 2252👍, 0💬