Molecule FYI-1006500

A

Molecule Summary:

ID: FYI-1006500
Names:
InChIKey: LJPRQWIQSPHPGM-FNORWQNLSA-N
SMILES: Cc2cccc(/C=C/C(=O)NC1CCC(=O)NC1=O)c2

Received at FYIcenter.com on: 2023-12-29

Molecule ID: FYI-1006500 Edit

Molecule Structure InChIKey: LJPRQWIQSPHPGM-FNORWQNLSA-N

Molecule Structure SMILES String: Cc2cccc(/C=C/C(=O)NC1CCC(=O)NC1=O)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006500
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20  6  2  0  0  0  0
 20  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006500-3D
FYIcenter.com

 36 37  0     1  0  0  0  0  0999 V2000
    3.1975    2.1319   -0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879   -0.1745    0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -1.5905   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    0.1784   -0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122    0.9565   -0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -0.1885   -0.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3864   -1.0696    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391   -1.4103    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661    1.0853   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803   -0.1658    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -0.5594   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.0458   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -0.0374   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -0.5402   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -0.8935   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7639   -0.4174    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    1.2951    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    0.9152    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339    1.7714    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9400   -1.3325    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -0.7196   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046   -0.5521    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -1.9907    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -2.0001   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -2.0021    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    1.0114    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    1.7928   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.9460    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -1.4582   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -1.9335   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    2.0032    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    1.2994    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    2.8101    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3538   -1.3506   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6587   -2.3522    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260   -1.0126    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
$$$$

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2024-01-10, 1646👍, 0💬