Molecule FYI-1013803

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A

Molecule Summary:

ID: FYI-1013803
Names:
InChIKey: KJUCWLRQTPCFNN-UHFFFAOYSA-N
SMILES: COC(=O)c1cn(C)cc1OC(=O)c2ccccc2

Received at FYIcenter.com on: 2025-01-26

Molecule ID: FYI-1013803 Edit

Molecule Structure InChIKey: KJUCWLRQTPCFNN-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cn(C)cc1OC(=O)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013803
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2454    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    6.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    9.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    6.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    7.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    4.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    2.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    2.7388    0.0000 C   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  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  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 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013803-3D
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.0749    1.6011   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.7504   -1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    0.5707   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -0.5128   -1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    0.7171   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527   -0.3642   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403    0.0855   -1.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297   -0.7305   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414    1.4403   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    1.8741   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    3.1684   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    4.1414   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7787    3.9952   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    5.5051   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646    5.8198   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    7.1478   -2.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    8.1563   -1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    7.8461   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    6.5273   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    2.5974   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    1.1113   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.0361   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -1.4161   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -1.7766   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5304   -0.3837   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829   -0.6176   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734    1.9875   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    5.0552   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    7.4045   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409    9.1864   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468    8.6264    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    6.2964    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  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 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 758👍, 0💬