Molecule FYI-1003765

A

Molecule Summary:

ID: FYI-1003765
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-1003765 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-1003765
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-1003765-3D
FYIcenter.com

 58 58  0  0  1  0  0  0  0  0999 V2000
    0.9162    0.1327    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.0731   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.2771   -0.0271 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4211   -2.1022   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.4952   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.2275   -3.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -3.6014   -3.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -4.3829   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -4.3371   -5.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -5.1144   -6.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -5.6590   -6.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -5.1278   -8.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -5.8960   -9.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -5.6005  -10.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -4.2256   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -3.4833   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -1.2057    0.1430 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1076   -0.5640   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403   -0.5387   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    0.1147   -2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7054    0.1442   -2.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -0.3699    1.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -1.0451    2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -0.3796    3.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -1.0156    4.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -2.3444    5.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    1.1847    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -0.4052    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.2632   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -1.7471    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.4221   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.7083   -4.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -3.9826   -4.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -5.4285   -4.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -4.7566   -5.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -3.3060   -6.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -4.9268   -8.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -5.5938   -9.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -6.9558   -8.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8758    1.1384   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -0.4421   -3.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752    0.6504   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1576    0.4484    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8925   -0.4611    3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -1.0606    4.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437   -0.4362    5.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -2.8271    4.2810 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
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 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, 2267👍, 0💬