Molecule FYI-1005417

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A

Molecule Summary:

ID: FYI-1005417
Names:
InChIKey: XSVMFMHYUFZWBK-UHFFFAOYSA-N
SMILES: CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1

Received at FYIcenter.com on: 2023-10-28

Molecule ID: FYI-1005417 Edit

Molecule Structure InChIKey: XSVMFMHYUFZWBK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005417
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    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  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
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005417-3D
FYIcenter.com

 40 40  0     1  0  0  0  0  0999 V2000
   -1.6937   -0.5287   -0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -0.0162    1.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    1.4351    0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    0.4294    0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    0.3215   -0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9563   -0.6012   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    0.9028   -1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -0.1272   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -1.9383    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.3030    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    0.9137    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.0034   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -2.8015    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -2.3277   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    0.4055   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.0353    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909    0.9803    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770    1.6882   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -0.2572   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    0.1131   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186    1.3212   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    1.6758   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    0.9106   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -2.3242    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    2.8974   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.7530    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931    3.0460    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    1.7379    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.2496    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    0.3817    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -3.8426    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -2.9992    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -0.4464   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    0.2563   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    2.0068    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    0.9851    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895    0.3699    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    2.5604   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    1.8415   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    1.6493   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
$$$$

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2023-11-02, 2377👍, 0💬