Molecule FYI-1007748

A

Molecule Summary:

ID: FYI-1007748
Names:
InChIKey: HKTMGXHENQRCSD-UHFFFAOYSA-N
SMILES: COc1ccc(Cl)cc1C(=O)NCCC(=O)N2CC(O)C2

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007748 Edit

Molecule Structure InChIKey: HKTMGXHENQRCSD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(Cl)cc1C(=O)NCCC(=O)N2CC(O)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007748
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.9119    3.5000    0.0000 N   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
    9.6995    5.6000    0.0000 O   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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   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
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   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    3.5000    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    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
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743    2.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2642    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  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  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 20  1  0  0  0  0
  1 18  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007748-3D
FYIcenter.com

 38 39  0  0  0  0  0  0  0  0999 V2000
    1.1169   -0.2250   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    0.0240   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -0.8903    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -2.2332    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -3.1441    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -2.7232    2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912   -3.8435    3.5944 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -1.4046    2.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -0.4735    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    0.9173    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    1.1697    2.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066    1.8772    0.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    3.2546    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    3.4378   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2015    4.8820   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    5.8104    0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354    5.0817   -0.9239 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    6.3198   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226    5.4294   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0001    5.3318   -3.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5304    4.2520   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    0.6715   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -0.4095    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -1.0517   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -2.6083    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -4.1784    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -1.0928    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    1.5949    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    3.5479    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    3.8764    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    3.1387   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    2.8012    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    6.7782   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    7.0508   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1601    5.6649   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558    5.1421   -3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0072    4.0620   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    3.3206   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  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 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 155👍, 0💬