Molecule FYI-1005889

A

Molecule Summary:

ID: FYI-1005889
Names:
InChIKey: GSYQNAMOFFWAPF-IILNCVEESA-N
SMILES: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-]

Received at FYIcenter.com on: 2023-11-18

Molecule ID: FYI-1005889 Edit

Molecule Structure InChIKey: GSYQNAMOFFWAPF-IILNCVEESA-N

Molecule Structure SMILES String: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1005889
FYIcenter.com

 44 47  0     1  0  0  0  0  0999 V2000
   11.9282   -0.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9435    2.3713    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5555   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    0.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0480    1.3767    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9429   -1.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2849   -0.2241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5702   -0.5718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3114    0.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2985   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -0.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6236   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309   -1.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4970    0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7902   -1.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914    1.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831   -1.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576   -1.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    0.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8988    0.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065   -0.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7094    2.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5280    2.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2137    1.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -0.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412   -1.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -2.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -0.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    2.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    0.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  1  1  1  0  0  0
  2  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 41  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  1  0  0  0
 10 12  1  0  0  0  0
 10 27  1  6  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005889-3D
FYIcenter.com

 44 47  0     1  0  0  0  0  0999 V2000
   -4.9484    0.1220    1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.4880   -0.6904 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.9856   -0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -0.1426    1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -3.2973   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    0.9005   -0.7172 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.3267    1.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0979   -0.8366    0.8499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8602    1.2169    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7497   -0.6249   -0.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3953    0.7656    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -1.2675   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -0.7330    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    1.4029   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.6401    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.9630   -0.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8062   -2.4097   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    0.0409   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    1.1796   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -0.2147    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    2.1008   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    0.7067    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    1.8644    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    0.2029    2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -1.8387    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    2.2852    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -0.9548   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    1.3890   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.9701    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -2.3557   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -1.1292   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -1.3206    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    2.4942   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    1.0072   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    1.0886   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -0.8808   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -2.6026    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -2.6840   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    1.3732   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -1.0845    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -3.1716    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    3.0028   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    0.5266    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    2.5825    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 41  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  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
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 511👍, 0💬