Molecule FYI-1007725

A

Molecule Summary:

ID: FYI-1007725
Names:
InChIKey: GLSHJFLJXBIJLY-UHFFFAOYSA-N
SMILES: COc1ccc(Cl)cc1C(=O)N2CCCC(C(=O)O)C2

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

Molecule ID: FYI-1007725 Edit

Molecule Structure InChIKey: GLSHJFLJXBIJLY-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(Cl)cc1C(=O)N2CCCC(C(=O)O)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007725
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 C   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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 Cl  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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    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
    1.2125    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   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
    2.4250    4.2000    0.0000 C   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  6  1  0  0  0  0
  9  8  2  0  0  0  0
  9  3  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 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007725-3D
FYIcenter.com

 36 37  0     1  0  0  0  0  0999 V2000
    4.9722   -1.8807   -0.0857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    0.9521    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    1.2819    0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -0.3493    2.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    2.0437    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -1.1161    0.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923   -0.8810   -0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1306   -1.0027   -1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -1.5359    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.6343   -2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -1.3643   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.5585    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -0.5574    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.1635    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.1212   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.0922    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    1.4772   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.7364   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869    0.5483   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983    3.3309   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -1.3886    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -2.0414   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -0.3789   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -2.6262    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -1.3150    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -0.8767   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    0.4486   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -1.0526   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -2.4470   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -2.0934    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    1.8910    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    2.4544   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.8384   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    3.8412    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    3.2781   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    3.9341   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 176👍, 0💬