Molecule FYI-1006391

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A

Molecule Summary:

ID: FYI-1006391
Names:
InChIKey: RRROEJCGBTXLGK-UHFFFAOYSA-N
SMILES: Cc1cc(C)n(CC(=O)O)c(=O)n1

Received at FYIcenter.com on: 2023-12-13

Molecule ID: FYI-1006391 Edit

Molecule Structure InChIKey: RRROEJCGBTXLGK-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(C)n(CC(=O)O)c(=O)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006391
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   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  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 13  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006391-3D
FYIcenter.com

 23 23  0     0  0  0  0  0  0999 V2000
    0.0641    2.3066    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    0.1051   -1.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.1056   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.0025    0.4897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    1.1622   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.2303    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.0281    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.2805   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.0149   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    1.2150    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821   -2.5029    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -0.0038   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    0.0825   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.8198    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    0.9386    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -2.2031   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -2.5131   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -3.3813    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -2.6431    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233    0.4830    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996   -1.0240   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.5458   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    0.1404   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$

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2023-12-29, 2436👍, 0💬