Molecule FYI-1002283

A

Molecule Summary:

ID: FYI-1002283
Names:
InChIKey: BQWKPLPHONPGBD-UHFFFAOYSA-N
SMILES: COc2c(C=O)ccc3[nH]c1cc(O)c(C)cc1c23

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

Molecule ID: FYI-1002283 Edit

Molecule Structure InChIKey: BQWKPLPHONPGBD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2c(C=O)ccc3[nH]c1cc(O)c(C)cc1c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002283
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.8902    7.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    7.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    7.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    5.9063    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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  2  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002283-3D
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.0899    0.2655    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.1018    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    0.8155   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    2.1190   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    2.9507   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    3.7291   -1.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    2.7686   -2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    2.1798   -2.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808    0.9074   -2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    0.1312   -2.9137 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -1.0787   -2.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244   -2.1507   -2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538   -3.2905   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -4.3706   -1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -3.3748   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363   -4.6191   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761   -2.2629   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171   -1.0859   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    0.1977   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.6712    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    0.4953   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    1.0256    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    2.8657    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    3.7711   -2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    2.7032   -3.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    0.4117   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7832   -2.0906   -3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261   -4.1452   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -5.4001   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -5.0346   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -4.3888    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070   -2.3128   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

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2023-03-17, 1137👍, 0💬