Molecule FYI-1005691

A

Molecule Summary:

ID: FYI-1005691
Names:
InChIKey: IMIQNULSROXIEF-UHFFFAOYSA-N
SMILES: O=C(NC(c1ccccc1)c2cccc(Cl)c2)C4COc3ccccc3C4=O

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005691 Edit

Molecule Structure InChIKey: IMIQNULSROXIEF-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NC(c1ccccc1)c2cccc(Cl)c2)C4COc3ccccc3C4=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005691
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 N   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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 Cl  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
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 26  1  0  0  0  0
 27 18  1  0  0  0  0
 28 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005691-3D
FYIcenter.com

 46 49  0     1  0  0  0  0  0999 V2000
   -5.5649    3.2848   -1.5714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -1.0795    0.9405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    0.1047   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    2.8806   -0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    0.3927    0.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    0.9241    0.9115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7449   -0.0622   -0.3568 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2417   -0.2317    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    0.4358   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    1.7057    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    0.9597    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    0.6663    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -1.5711   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -0.3971    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    1.5909   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    1.5379   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.4647    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -2.2312   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -2.2975    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -1.1324    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787    0.8556   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -0.5041   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    2.2078   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7207    1.1345    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -3.6176   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -3.6838    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    2.0062    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -4.3440   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    1.6084    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    0.2016   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.1356    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.8602    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    0.6447    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974    2.6447   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    1.6967   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -0.2003    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -1.6771   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -1.8125    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -2.1919    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239    1.3410   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320   -1.0747   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    0.9795    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -4.1316   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -4.2494    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487    2.5220    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -5.4234   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  2  0  0  0  0
 17 36  1  0  0  0  0
 18 25  1  0  0  0  0
 18 37  1  0  0  0  0
 19 26  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 2247👍, 0💬