Molecule FYI-1002862

A

Molecule Summary:

ID: FYI-1002862
Names:
InChIKey: RDLHZUIRMUXWBB-UHFFFAOYSA-N
SMILES: O=c2c(=O)c1ccccc1c3=CCC(N(=O)=O)C=c23

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002862 Edit

Molecule Structure InChIKey: RDLHZUIRMUXWBB-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2c(=O)c1ccccc1c3=CCC(N(=O)=O)C=c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002862
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   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    3.5000    0.0000 C   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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002862-3D
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
    2.0982   -0.6786    1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -0.6328    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    0.7080    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    1.7604    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    0.7106   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.9014   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    1.8883   -2.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    0.6885   -3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877   -0.4892   -2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -0.4809   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -1.6843   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -2.6268   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -3.9013   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -4.2596   -0.5607 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8602   -5.5920   -0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -5.6169    0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -6.5895   -0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -3.1091    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -1.8642   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    2.8385   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.8112   -2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013    0.6692   -4.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -1.4165   -3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -2.5398   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -4.6975   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -3.7189   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -4.4068   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -3.2833    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

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2023-05-09, 929👍, 0💬