Molecule FYI-1002294

A

Molecule Summary:

ID: FYI-1002294
Names:
InChIKey: LEYWMXGGVZTHDM-UHFFFAOYSA-N
SMILES: COc1ccc2c(c1)[nH]c3c(OC)cc(C=O)cc23

Received at FYIcenter.com on: 2023-02-21

Molecule ID: FYI-1002294 Edit

Molecule Structure InChIKey: LEYWMXGGVZTHDM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc2c(c1)[nH]c3c(OC)cc(C=O)cc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002294
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.2747    8.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    6.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 12  1  0  0  0  0
 19  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002294-3D
FYIcenter.com

 32 34  0     0  0  0  0  0  0999 V2000
   -2.2649    2.7590   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -0.3746    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822   -2.9239    0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    1.4389   -0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.5314   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.7480    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    0.8421   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.4995   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.4116   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -1.3805    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -1.8940    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    0.6606   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -0.8257   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764    0.5500   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -0.4893    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -1.7488    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -1.6982    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    3.5121    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    0.9407   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    2.4337   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -2.4526    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -2.8831    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    1.6654   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785    0.9709   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -2.6339    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1537   -1.2119   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    4.5638    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    3.4201    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    3.1801    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982    0.8457   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.5681    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    1.4007   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 2401👍, 0💬