Molecule FYI-1003248

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A

Molecule Summary:

ID: FYI-1003248
Names:
InChIKey: KOMNUTZXSVSERR-UHFFFAOYSA-N
SMILES: C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O

Received at FYIcenter.com on: 2023-05-29

Molecule ID: FYI-1003248 Edit

Molecule Structure InChIKey: KOMNUTZXSVSERR-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003248
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003248-3D
FYIcenter.com

 33 33  0     0  0  0  0  0  0999 V2000
    2.6525    0.3495   -0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -2.4749   -0.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    2.1268   -0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.0876   -0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    1.2626   -0.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.1756   -0.5459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.1836   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -1.3335   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    1.1501   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -2.2489   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.6007   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -0.3626   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -2.6463    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    3.0532    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -0.4087    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -2.7042    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    4.1601    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017   -1.4441    1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -3.0860   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -2.0117   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    2.5945   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    3.2834   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863    0.4677   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -1.2799   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -2.9225    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    2.4557    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    0.4602    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -3.0097    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -2.4490    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    4.4418    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    4.7996    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -1.4142    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -2.3333    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2624👍, 0💬