Molecule FYI-1002116

A

Molecule Summary:

ID: FYI-1002116
Names:
InChIKey: QWHLFJJLRVOHTM-UHFFFAOYSA-N
SMILES: O=C(O)CCOCCOCCNC(=O)OCC3c1ccccc1c2ccccc23

Received at FYIcenter.com on: 2023-01-31

Molecule ID: FYI-1002116 Edit

Molecule Structure InChIKey: QWHLFJJLRVOHTM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCOCCOCCNC(=O)OCC3c1ccccc1c2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002116
FYIcenter.com

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.8121    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4494    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409    6.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    7.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    9.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1777    5.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    3.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    8.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4494    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0868    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0868    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    6.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    9.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997    9.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   10.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    5.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    6.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   11.2235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    2.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494    9.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494    9.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9619    6.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3619    6.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7867    8.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4867    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7867    5.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4867    6.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2743    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9619    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4494    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 29  1  0  0  0  0
  5 54  1  0  0  0  0
  6 29  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002116-3D
FYIcenter.com

 54 56  0     0  0  0  0  0  0999 V2000
   -0.9312   -1.7742    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -1.9797   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859   -3.7957    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643    0.6743   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    3.5643   -1.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    1.5374   -0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -2.6433   -0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -0.5834    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    0.7007    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -0.4449    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    1.4748    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    0.7718   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -1.8336    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    1.1395    2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -1.3203   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    2.6952    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    1.1163   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    2.3691    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016   -0.9730   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930    3.1390    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    0.2331   -2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -2.8312    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -3.5803   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -3.2749   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -1.6469    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866   -0.2694   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    1.9905   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    2.9548   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    2.5901   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -0.5664    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -1.8837    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -2.7345    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.5502    3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -2.2502   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    3.3016   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    2.0450   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    2.7369    3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023   -1.6417   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    4.0930    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660    0.4825   -3.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -1.7936   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -4.5962   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -3.4932   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -3.3124    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -4.0200   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6089   -2.3858   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -1.6421    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    0.0028    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644   -0.2687   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.0174   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.2806    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    2.9366    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    3.9780   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    3.3201   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 29  1  0  0  0  0
  5 54  1  0  0  0  0
  6 29  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 867👍, 0💬