Molecule FYI-1003816

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A

Molecule Summary:

ID: FYI-1003816
Names:
InChIKey: IXPRTBBVBMTJDL-UHFFFAOYSA-N
SMILES: O=C(NCCn1cccn1)c3cc(c2ccco2)on3

Received at FYIcenter.com on: 2023-07-27

Molecule ID: FYI-1003816 Edit

Molecule Structure InChIKey: IXPRTBBVBMTJDL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCCn1cccn1)c3cc(c2ccco2)on3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003816
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.2780    7.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    6.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    7.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    6.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    6.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    7.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    5.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330    4.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    3.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656    3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1559    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2885    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4212    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9886    2.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1982    4.6185    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  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
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  2  0  0  0  0
 20 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003816-3D
FYIcenter.com

 32 34  0     0  0  0  0  0  0999 V2000
   -1.8054   -0.8765   -0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249    0.4888    0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.5720    0.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -0.1698    0.4027 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    1.0901   -0.7637 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -0.5572   -0.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.3640   -1.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.2507    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    1.7573   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    1.5591   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    0.7467   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -1.2038    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -0.0657   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333    0.9833    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -0.3285    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -2.3471    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -1.8882   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -1.3864   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044   -1.2077    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9711   -0.0532    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    1.3912    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    1.7955    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    1.5861   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    2.8354   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    0.2399   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -1.0466    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    1.7979    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -3.3641    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   -2.4684   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -2.1917   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649   -1.8411   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7094    0.4879    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

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2023-08-09, 2531👍, 0💬