Molecule FYI-1009420

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A

Molecule Summary:

ID: FYI-1009420
Names:
InChIKey: BUSCUXCVZYWKBP-UHFFFAOYSA-N
SMILES: CN(C)C(=O)C1C=CC=C(S(C)(=O)=O)C1

Received at FYIcenter.com on: 2024-05-09

Molecule ID: FYI-1009420 Edit

Molecule Structure InChIKey: BUSCUXCVZYWKBP-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)C(=O)C1C=CC=C(S(C)(=O)=O)C1

Download SDF Download SVG Structure in 2D SDF:

FYI-1009420
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 S   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
    2.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   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  2  0  0  0  0
  6  4  1  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  2  0  0  0  0
 11 10  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009420-3D
FYIcenter.com

 30 30  0  0  1  0  0  0  0  0999 V2000
    1.0551   -1.0020    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -1.0673    2.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -1.9822    2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -0.3606    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.2941    0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -0.4106    1.0125 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2300   -1.5542    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297   -1.3717   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508   -0.0544   -1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    1.0407   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    2.5957   -1.6661 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    2.7934   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    3.6151   -0.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    2.5214   -2.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011    0.9657    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -1.6179    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -1.3423    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.0383    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -2.3206    3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -1.4804    3.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -2.8468    2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.5664    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   -2.5654    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997   -2.2118   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    0.0047   -2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    2.8268   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    1.9602   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    3.7326   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958    1.7655    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    1.1679    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-15, 169👍, 0💬