Molecule FYI-1006687

Home > Molecule

A

Molecule Summary:

ID: FYI-1006687
Names:
InChIKey: AIXALMAGQFXNBO-UHFFFAOYSA-N
SMILES: COc2c(O)ccc3oc1c(O)cccc1c(=O)c23

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006687 Edit

Molecule Structure InChIKey: AIXALMAGQFXNBO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2c(O)ccc3oc1c(O)cccc1c(=O)c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006687
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  1  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006687-3D
FYIcenter.com

 29 31  0     0  0  0  0  0  0999 V2000
   -0.9168    1.5396    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -1.5775   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -2.3586   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    0.5476   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    2.1837    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -0.0771   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -0.8321   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    1.2252    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    0.5141    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -1.1893   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -0.3179   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    2.2961    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.8203   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    0.7561   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    0.8756    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    2.0606   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -1.4528   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.1075    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -2.2656    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    3.3163    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -2.8730   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    2.8994    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -2.2158   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    0.1606    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -2.2229    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -1.8390    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -3.3130    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.4016   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147    2.2391    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 955👍, 0💬