Molecule FYI-1004553

A

Molecule Summary:

ID: FYI-1004553
Names:
InChIKey: UIVOFWCRVPOVGG-VQHVLOKHSA-N
SMILES: CCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004553 Edit

Molecule Structure InChIKey: UIVOFWCRVPOVGG-VQHVLOKHSA-N

Molecule Structure SMILES String: CCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004553
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
   15.7616    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   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
   10.9119    2.1000    0.0000 N   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
    9.6995    0.0000    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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.2000    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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  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 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  6  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  4  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004553-3D
FYIcenter.com

 52 52  0  0  0  0  0  0  0  0999 V2000
    7.3941    1.7983    2.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    2.7479    2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    3.2501    1.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022    3.5610    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298    3.9547    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    4.1531    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    4.5092    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    3.4873    2.8940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    3.7953    4.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    4.9363    4.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    2.5945    4.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    2.4268    5.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    2.1831    4.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    2.0016    4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    1.7660    3.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    0.6688    3.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167    0.4226    1.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -0.8514    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891    0.3214    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    4.0287   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    3.7120   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    3.4765   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551    3.1441   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    1.3943    3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    2.3068    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3060    0.9614    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452    3.5909    3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063    2.1939    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    4.1143    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    4.5990    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    5.4786    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    2.5288    2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    2.7490    5.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394    1.6798    4.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    3.3134    5.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.5769    5.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    1.2941    3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    3.0297    3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    2.8991    4.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467    1.1671    5.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    2.5579    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564   -0.1094    3.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134    1.2591    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544   -1.7304    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259   -0.7722    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836   -1.0283    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6669   -0.5158    2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1147    0.1698    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8273    1.2393    2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    4.1892   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    3.6384   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    3.1972   -2.3760 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
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 3057👍, 0💬