Molecule FYI-1012952

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A

Molecule Summary:

ID: FYI-1012952
Names:
InChIKey: JNUBYYMGEMZMLD-UHFFFAOYSA-N
SMILES: CCCCOC(=O)CCN(CCC(=O)O)CCC(=O)OCCN

Received at FYIcenter.com on: 2024-10-31

Molecule ID: FYI-1012952 Edit

Molecule Structure InChIKey: JNUBYYMGEMZMLD-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCOC(=O)CCN(CCC(=O)O)CCC(=O)OCCN

Download SDF Download SVG Structure in 2D SDF:

FYI-1012952
FYIcenter.com

 23 22  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   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  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  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 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012952-3D
FYIcenter.com

 51 50  0  0  0  0  0  0  0  0999 V2000
    2.1850   -1.6149    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.8079   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -0.5046   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -0.7975   -2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    0.3918   -2.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828    0.4900   -2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    0.0317   -1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075    1.1442   -4.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267    1.1429   -4.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    1.4998   -5.6006 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    2.8433   -6.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    3.2288   -7.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    4.5903   -7.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901    5.2993   -7.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635    4.9739   -9.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3216    1.4462   -5.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229    0.0674   -5.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185    0.0810   -5.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0059    0.7754   -6.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9999   -0.8677   -4.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3311   -1.2685   -5.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4186   -0.2574   -4.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -0.0673   -3.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -2.5753    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -0.9285    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -1.2187    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -2.2441   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -2.5344   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -0.0448   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    0.2278   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.2696   -2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -1.5122   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    2.1566   -4.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    0.5517   -4.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685    0.1317   -4.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704    1.8023   -3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7217    3.6073   -5.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565    2.8645   -5.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    2.4976   -8.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    3.2832   -7.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9955    4.3163   -9.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    2.1822   -4.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6653    1.7303   -6.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5065   -0.6811   -6.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7236   -0.2438   -4.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574   -1.4676   -6.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5188   -2.2259   -4.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2350    0.7141   -5.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827   -0.6255   -5.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6310    0.2920   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2142    0.6538   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  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  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
$$$$

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2024-11-23, 824👍, 0💬