Molecule FYI-1013832

A

Molecule Summary:

ID: FYI-1013832
Names:
InChIKey: PALLWDZPEHBEDT-UHFFFAOYSA-N
SMILES: C/C(C)=C/2CC(CO)(COc1cc(C)on1)OC2=O

Received at FYIcenter.com on: 2025-01-30

Molecule ID: FYI-1013832 Edit

Molecule Structure InChIKey: PALLWDZPEHBEDT-UHFFFAOYSA-N

Molecule Structure SMILES String: C/C(C)=C/2CC(CO)(COc1cc(C)on1)OC2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013832
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.1306    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    3.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    6.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794    8.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5487    8.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182    9.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    7.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    6.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  2  0  0  0  0
 17  6  1  0  0  0  0
 18 17  1  0  0  0  0
 18  4  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013832-3D
FYIcenter.com

 36 37  0     1  0  0  0  0  0999 V2000
    1.6055   -1.4459    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    0.2916   -0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -2.3334   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -1.4717    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.0755   -0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    1.2433   -0.8678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -0.5697   -0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3871    0.8206   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -0.6519    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    0.4798    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -1.0386   -1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -0.9086    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    1.2346    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    0.7267    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    2.6481   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    0.3659   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -0.3758    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    0.1087    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0380   -0.1991    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    1.3241    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    1.4537   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.4236    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -1.6656    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -1.1052   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.3719   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763   -0.2205   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    0.6173    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    1.4331    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    2.7236   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    3.0206   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    3.3224    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -2.6147   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555   -1.1492    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    0.6877    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -0.9876    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7787   -0.5391    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
$$$$

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2025-02-16, 953👍, 0💬