Molecule FYI-1005685

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A

Molecule Summary:

ID: FYI-1005685
Names:
InChIKey: TZCSMJDUKPTFGI-UHFFFAOYSA-N
SMILES: O=Nc1ccccc1NC(=O)Nc2ccnc(Cl)c2

Received at FYIcenter.com on: 2023-11-10

Molecule ID: FYI-1005685 Edit

Molecule Structure InChIKey: TZCSMJDUKPTFGI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=Nc1ccccc1NC(=O)Nc2ccnc(Cl)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005685
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.0995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    2.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005685-3D
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.4623    2.9218   -2.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    3.5659   -1.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    2.8227   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    3.5406    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    2.9176    1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    1.5628    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    0.8319    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    1.4443   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    0.6536   -1.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -0.2204   -2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -0.3419   -1.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -0.9164   -3.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -1.6551   -4.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -1.4128   -4.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -2.1602   -5.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -3.1176   -5.9502 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.3221   -5.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -4.5502   -6.8471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -2.6272   -4.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    4.6082    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    3.4922    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    1.0703    2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -0.2278    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    1.1110   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -1.1025   -3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -0.6447   -3.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -1.9969   -5.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -2.8609   -4.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  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
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
$$$$

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2023-11-18, 2843👍, 0💬