Molecule FYI-1010926

A

Molecule Summary:

ID: FYI-1010926
Names:
InChIKey: DOGIWBIDAAYBPO-ZETCQYMHSA-N
SMILES: COc1cc(C(=O)OCC[C@H](N)C(=O)O)cc(O)c1O

Received at FYIcenter.com on: 2024-07-18

Molecule ID: FYI-1010926 Edit

Molecule Structure InChIKey: DOGIWBIDAAYBPO-ZETCQYMHSA-N

Molecule Structure SMILES String: COc1cc(C(=O)OCC[C@H](N)C(=O)O)cc(O)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010926
FYIcenter.com

 20 20  0  0  1  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   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
    8.4871    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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    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
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   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
    3.6373    2.1000    0.0000 C   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
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  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  2  0  0  0  0
 19 17  1  0  0  0  0
 16 20  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010926-3D
FYIcenter.com

 35 35  0     1  0  0  0  0  0999 V2000
    1.1861   -0.4838   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -0.8961    0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -0.3302    1.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -0.3218    1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    3.0814   -0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    1.8673    0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -2.4920   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    1.7399   -0.5123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -0.1752   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    0.7815   -0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4076   -1.1629   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -0.4441   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -0.0079    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -1.2712   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -1.0591   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    0.9472   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -0.2829    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    1.7235   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765    1.1084    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.3220    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -0.7451   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    0.4269   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    1.3502    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -1.7969   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -1.8139   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    2.4086    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    2.2823   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -2.1431    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    1.4540   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -0.8364    2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    3.3287   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    2.8049    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -2.6386    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -2.7064    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -2.7501   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
$$$$

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2024-08-14, 1542👍, 0💬