Molecule FYI-1007354

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A

Molecule Summary:

ID: FYI-1007354
Names:
InChIKey: VENBNWSCHWTKRS-UHFFFAOYSA-N
SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1C(N)=O

Received at FYIcenter.com on: 2024-02-16

Molecule ID: FYI-1007354 Edit

Molecule Structure InChIKey: VENBNWSCHWTKRS-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1ccc(C(C)C(=O)O)cc1C(N)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007354
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 15  5  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007354-3D
FYIcenter.com

 37 37  0  0  1  0  0  0  0  0999 V2000
    2.8042   -0.7590    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.3760    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -1.3425   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -0.6646   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -0.6647   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    0.5811   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    0.6735   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -0.4806   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425   -0.4137   -1.1004 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2627   -0.4255   -2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309    0.7731   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0724    1.6196   -0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9909    0.8049    0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775   -1.7303   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -1.8354   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -3.1792   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -4.2794   -1.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -3.3212   -2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -1.2992    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.2919    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -0.8124    1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -2.4299   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -0.3155   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -1.8640    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -1.8398   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.3736   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -1.0968   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    1.5034   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8842    1.6654   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1344   -1.3072   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9024    0.4440   -3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9350   -1.3242   -3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578   -0.4045   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    0.0893    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897   -2.6282   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -4.2507   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -5.1675   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
$$$$

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2024-02-28, 1619👍, 0💬