Molecule FYI-1005178

A

Molecule Summary:

ID: FYI-1005178
Names:
InChIKey: MCAOLMXRCRIXQL-UHFFFAOYSA-N
SMILES: CCOC(=O)c3ccc2[nH]c1c(=O)c(=O)c1[nH]c2c3

Received at FYIcenter.com on: 2023-10-17

Molecule ID: FYI-1005178 Edit

Molecule Structure InChIKey: MCAOLMXRCRIXQL-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c3ccc2[nH]c1c(=O)c(=O)c1[nH]c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005178
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0894    3.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  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
 10  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 18  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005178-3D
FYIcenter.com

 29 31  0     0  0  0  0  0  0999 V2000
   -4.3668   -2.3764   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    0.4885    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -0.7856    0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.2993   -0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -1.1565   -0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    1.5098    0.2497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -0.8047   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.4609    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -0.0898   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    1.2685    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -1.3428   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    0.0487    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.3353   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    2.3073    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550    0.7264   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    2.0302    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    0.4761   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916   -1.1522    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -2.5723    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -2.0888   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974    2.4615    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -1.3467   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    3.3247    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    2.8496    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333   -1.0828   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809   -0.4706    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979   -2.8861    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -2.6601    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -3.2622    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
$$$$

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2023-11-02, 1432👍, 0💬