Molecule FYI-1003124

A

Molecule Summary:

ID: FYI-1003124
Names:
InChIKey: KLVTYOKEBSKWBV-GHRIWEEISA-N
SMILES: CC(=O)/N=C\\1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003124 Edit

Molecule Structure InChIKey: KLVTYOKEBSKWBV-GHRIWEEISA-N

Molecule Structure SMILES String: CC(=O)/N=C\1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003124
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4329    2.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    1.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3796    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    5.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    5.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    5.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    6.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    7.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916    7.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    9.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    5.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8934    4.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 13 26  2  0  0  0  0
 13 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003124-3D
FYIcenter.com

 48 48  0  0  1  0  0  0  0  0999 V2000
    1.1763    0.3045    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.8078    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    1.4845   -0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    0.6081    1.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    0.3241    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    0.3875    2.4183 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1371   -0.9052    2.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0557   -1.0493    3.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8582   -2.2966    3.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821   -0.2538    4.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    1.4293    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    1.3879    0.9727 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4263    0.3607    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135    0.4739    2.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2347    1.3639    2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0022    1.3662    3.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5209    2.0583    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    1.2064   -0.2858 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1909    0.9933   -1.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241    2.0839   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6487    1.6970   -3.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211    3.2192   -1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -0.0055   -0.0892 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7364   -0.3477   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -1.2192   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -1.3883   -3.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -1.7706   -1.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.0767   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    1.1296    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -0.5025    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489    0.6341    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164   -3.0699    2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2825   -2.6734    4.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6698   -2.0813    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468    2.3733    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0706    0.4359    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394   -0.6590    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5578    0.6738    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846    2.3719    3.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0296    1.0498    3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522    2.0954   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8755    0.6264   -3.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5982    2.2371   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    1.9326   -4.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.8867    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -1.3101   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432   -2.3866   -3.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -0.6297   -4.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 879👍, 0💬