Molecule FYI-1012962

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A

Molecule Summary:

ID: FYI-1012962
Names:
InChIKey: CMNPKIOBRUNGKJ-UHFFFAOYSA-N
SMILES: C=C2CC(C(=O)OC)CN(Cc1ccccc1)C2=O

Received at FYIcenter.com on: 2024-11-01

Molecule ID: FYI-1012962 Edit

Molecule Structure InChIKey: CMNPKIOBRUNGKJ-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C2CC(C(=O)OC)CN(Cc1ccccc1)C2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012962
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012962-3D
FYIcenter.com

 36 37  0     1  0  0  0  0  0999 V2000
   -0.5319    2.6576    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -2.6684   -0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    1.6689   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -0.8932    0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.0377    0.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0913    0.2696    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    0.0853    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -1.0977   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527   -1.3649    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -1.6349    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    1.8062   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.7989    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -1.6861   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -1.4765   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    0.4049    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -0.9505   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.9310    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.2533   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    3.4567   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    1.7820    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    0.9202    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -0.1169    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    0.6228   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -0.2886    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.1189    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -2.4606    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -1.3271   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -2.5315   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -2.4177   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.9420    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -1.4787   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    1.8681    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    0.6629   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    4.0835   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    4.1035   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    2.8165   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
$$$$

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2024-11-23, 824👍, 0💬