Molecule FYI-1010999

A

Molecule Summary:

ID: FYI-1010999
Names:
InChIKey: MEGOEXFPSMSFQJ-MHWRWJLKSA-N
SMILES: CN(C)CCOc3ccc2C/C(=C\\c1cccnc1)C(=O)c2c3

Received at FYIcenter.com on: 2024-07-23

Molecule ID: FYI-1010999 Edit

Molecule Structure InChIKey: MEGOEXFPSMSFQJ-MHWRWJLKSA-N

Molecule Structure SMILES String: CN(C)CCOc3ccc2C/C(=C\c1cccnc1)C(=O)c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1010999
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8500    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8265    6.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.5372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4168    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7168    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010999-3D
FYIcenter.com

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.0505    0.3391   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    0.4149   -0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    1.0058   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    1.1722    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.2783    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    1.9837    2.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049    2.1645    2.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079    2.2616    3.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    2.4572    3.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1183    2.5789    2.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    2.8040    2.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    2.9455    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    3.2694    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3018    3.5503    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561    4.8385    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6828    5.0741    2.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5154    4.0057    2.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2943    2.7436    2.4787 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1952    2.5452    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    2.7120    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5967    2.7116   -0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    2.5046    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    2.2984    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.2645   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    1.3299   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.1519    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.4425   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    0.9539   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    2.0515   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    0.6814    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    2.1833    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    1.8301   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    0.2739    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    2.1736    4.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456    2.5196    4.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1064    1.9367    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8409    3.7141    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2163    3.3546   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    5.6597    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9066    6.0673    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4088    4.1411    3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0479    1.5183    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    2.2756   -0.0117 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  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  2  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 1454👍, 0💬