Molecule FYI-1002385

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A

Molecule Summary:

ID: FYI-1002385
Names:
InChIKey: ZLIIMGCYQDESOO-UHFFFAOYSA-N
SMILES: COc2c(O)cc1C(=O)OC(O)Cc1c2C=O

Received at FYIcenter.com on: 2023-03-13

Molecule ID: FYI-1002385 Edit

Molecule Structure InChIKey: ZLIIMGCYQDESOO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2c(O)cc1C(=O)OC(O)Cc1c2C=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002385
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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 17  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 13  1  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002385-3D
FYIcenter.com

 27 28  0  0  1  0  0  0  0  0999 V2000
    1.0367    0.2290   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    0.1561   -0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.2990   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -1.2500   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -1.6957    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -1.7890   -2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -1.3758   -3.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -2.0118   -4.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413   -2.8886   -4.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -1.6173   -5.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -0.2812   -6.0670 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7074   -0.0715   -7.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.0106   -5.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -0.4001   -3.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    0.1370   -2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    1.2259   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.1726   -3.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    0.1182    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.5598   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    1.2181   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -1.2154    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483   -2.5366   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    0.3971   -5.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -0.5747   -7.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -0.5361   -5.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    1.0814   -5.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.0825   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
M  END
$$$$

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2023-04-13, 1771👍, 0💬