Molecule FYI-1009521

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A

Molecule Summary:

ID: FYI-1009521
Names:
InChIKey: BQXJYPHAKLGBHK-UHFFFAOYSA-N
SMILES: CCC(=O)NC1C=CC(C(=O)OC)=CC1N(C)C

Received at FYIcenter.com on: 2024-05-13

Molecule ID: FYI-1009521 Edit

Molecule Structure InChIKey: BQXJYPHAKLGBHK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(=O)NC1C=CC(C(=O)OC)=CC1N(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1009521
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 N   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  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 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009521-3D
FYIcenter.com

 38 38  0  0  1  0  0  0  0  0999 V2000
    1.0602   -0.4200    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -0.0184    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    1.1653    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    1.7184    1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396    1.5525    0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    2.6175    1.2227 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3254    2.6401    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    3.4735   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    4.4031   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    5.0678   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    4.8157   -2.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    5.9686   -2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    6.6443   -3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    4.6822   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    4.0475    1.1613 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6692    4.9963    2.2497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    6.2722    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    4.4301    3.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.2852   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    0.3994    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -0.6839    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    0.2463   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555   -0.8636    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    0.8782    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499    2.2673    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    1.9592    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    3.4692   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    7.3352   -3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    5.9332   -4.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    7.2305   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    5.3863   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683    3.9064    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    6.8186    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    6.9383    2.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    6.1326    2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    3.5788    3.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    4.1237    3.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    5.1635    4.3631 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 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
$$$$

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2024-05-16, 184👍, 0💬