Molecule FYI-1002282

A

Molecule Summary:

ID: FYI-1002282
Names:
InChIKey: GOEQRDXWXQRGKC-UHFFFAOYSA-N
SMILES: COc2c(C=O)ccc3[nH]c1c(O)cc(C=O)cc1c23

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

Molecule ID: FYI-1002282 Edit

Molecule Structure InChIKey: GOEQRDXWXQRGKC-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2c(C=O)ccc3[nH]c1c(O)cc(C=O)cc1c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002282
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2825    7.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    7.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    7.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    4.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    4.9136    0.0000 O   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 20  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 16  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 19  3  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002282-3D
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.1237   -0.7471    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.0926    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    0.9137   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    0.4545   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -0.9817   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452   -1.3757   -1.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813    1.3308   -2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857    2.6878   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.1284   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    4.3954   -1.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    4.4251   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    5.4793   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    6.7687   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    5.2278    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    3.9391    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    3.7001    1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    2.6031    2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    2.8863    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    3.1221   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    2.2923   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218   -0.7451    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -0.4281    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -1.7761    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -1.6852   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    0.9491   -2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037    3.3636   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    5.1851   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    6.8454   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    6.0406    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    4.5637    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    1.8874    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  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 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

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2023-03-17, 2789👍, 0💬