Molecule FYI-1002471

A

Molecule Summary:

ID: FYI-1002471
Names:
InChIKey: ASDZSBPWCRIZHA-UHFFFAOYSA-N
SMILES: CCOC(=O)OCC2OC(c1ccc(F)cc1)C=CC2Oc3ccc(Cl)cc3NC(N)=O

Received at FYIcenter.com on: 2023-04-03

Molecule ID: FYI-1002471 Edit

Molecule Structure InChIKey: ASDZSBPWCRIZHA-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)OCC2OC(c1ccc(F)cc1)C=CC2Oc3ccc(Cl)cc3NC(N)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002471
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    8.4871    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   12.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 20  8  1  0  0  0  0
 28 22  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002471-3D
FYIcenter.com

 54 56  0  0  1  0  0  0  0  0999 V2000
    2.1656    1.4122    5.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    0.2621    5.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    0.7495    5.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    1.1629    3.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    1.1183    2.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721    1.6301    3.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    2.3339    2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2562    3.8047    2.6826 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0268    4.3811    3.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    5.6804    3.7530 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5907    5.5610    5.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370    5.5566    5.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    5.4094    6.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    5.2715    7.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    5.1281    9.2190 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    5.2759    7.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919    5.4118    6.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    6.5619    2.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    6.1030    1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    4.6469    1.5348 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1760    4.6397    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    3.7121   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    3.2307   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109    2.2071   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6537    1.6623   -2.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.3568   -3.6804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    2.1863   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368    3.2497   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9064    3.9150   -0.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1902    3.4411   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0862    4.3305   -0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5779    2.3459   -1.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    1.0420    6.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.9747    4.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    2.1179    6.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -0.4290    4.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -0.3121    6.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    2.2121    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235    1.8913    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651    3.8063    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    6.1491    3.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424    5.6577    4.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    5.3955    7.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    5.1659    8.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    5.3969    5.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    7.6195    3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772    6.7936    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    4.3233    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    3.6486   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    1.8336   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643    1.7783   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7843    4.8220   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9588    5.3114   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0427    4.0062   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1396👍, 0💬