Molecule FYI-1014031

A

Molecule Summary:

ID: FYI-1014031
Names:
InChIKey: MYBBNCGBZKQYRQ-UHFFFAOYSA-N
SMILES: CC2=CC(C)(C)Nc3c(C(=O)O)cc1occc1c23

Received at FYIcenter.com on: 2025-02-20

Molecule ID: FYI-1014031 Edit

Molecule Structure InChIKey: MYBBNCGBZKQYRQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC2=CC(C)(C)Nc3c(C(=O)O)cc1occc1c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1014031
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  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 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 19  2  1  0  0  0  0
 19  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014031-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.9801   -0.2092   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -0.1362   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -1.2560    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   -1.2696    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412   -1.1405    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497   -2.5814   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -0.1599   -0.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    1.1094   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504    2.3043   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    2.3447   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    3.3879   -1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022    1.1386   -1.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    3.5459   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    3.5423   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    4.6682    0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    4.2748    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    2.9043    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    2.4019    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.1430   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -1.2404   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    0.3623   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    0.1564    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -2.2168    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -1.9822    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911   -0.2224    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   -1.1189    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -3.4524    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462   -2.5921   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -2.7150   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -0.3714   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    0.4110   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    4.4806   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    5.0686    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    2.3534    0.6388 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  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

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2025-03-12, 1365👍, 0💬