Molecule FYI-1002293

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A

Molecule Summary:

ID: FYI-1002293
Names:
InChIKey: XFUKQXWOHFZSSM-UHFFFAOYSA-N
SMILES: COc1cc(C=O)cc3c1[nH]c2cc(O)ccc23

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

Molecule ID: FYI-1002293 Edit

Molecule Structure InChIKey: XFUKQXWOHFZSSM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(C=O)cc3c1[nH]c2cc(O)ccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002293
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2747    7.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    4.9696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    3.8370    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 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 12  1  0  0  0  0
 18  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002293-3D
FYIcenter.com

 29 31  0     0  0  0  0  0  0999 V2000
    2.1387   -2.6773    0.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845   -0.0223   -0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    3.1111   -0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -1.5361    0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    0.4968    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    0.6207   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -0.8599    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -0.6639    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.3448    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    1.4173   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.7110   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -0.9152    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    0.9477    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.4136    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    0.1810   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    1.4755   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    1.8935   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -3.4214   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.5387    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    2.4775   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    2.7266   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -1.9281    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.7681    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    2.3179   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    1.4725    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -3.0339   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -3.3887   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -4.4620   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   -0.9751    0.0408 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 29  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 19  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 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 182👍, 0💬