Molecule FYI-1011425

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A

Molecule Summary:

ID: FYI-1011425
Names:
InChIKey: QNUWWNUYIUYADV-UHFFFAOYSA-N
SMILES: CCOCc1ccc(C(=O)OCCO)cc1

Received at FYIcenter.com on: 2024-08-08

Molecule ID: FYI-1011425 Edit

Molecule Structure InChIKey: QNUWWNUYIUYADV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOCc1ccc(C(=O)OCCO)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1011425
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.1607    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    3.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    4.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    4.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    5.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    6.3533    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  6  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011425-3D
FYIcenter.com

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6775    1.8152   -2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.9145   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -0.3736   -1.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -1.2698   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -2.6209   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -2.7669   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892   -4.0339   -2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -5.1787   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   -6.5423   -2.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -7.5618   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -6.5194   -3.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967   -7.6548   -3.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -8.9131   -4.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695   -8.7179   -5.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -5.0393   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -3.7725   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    2.8207   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    1.4105   -3.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    1.8815   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    0.8337   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    1.3327   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491   -1.3781   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365   -0.8628    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -1.8826   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414   -4.1044   -2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424   -7.8305   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367   -7.3842   -4.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203   -9.2111   -3.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6532   -9.7394   -4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -8.0072   -5.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -5.9191   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -3.6922   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
$$$$

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2024-08-14, 838👍, 0💬