Molecule FYI-1013344

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A

Molecule Summary:

ID: FYI-1013344
Names:
InChIKey: RNJQQCXIPPDBJH-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1[nH]2)Nc3ccccc3Cl

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013344 Edit

Molecule Structure InChIKey: RNJQQCXIPPDBJH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1[nH]2)Nc3ccccc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1013344
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    1.4959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 N   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  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  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013344-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
   -0.7484   -1.7229   -1.9716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    2.6983    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    1.2858   -0.7353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    0.8748    1.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    0.9357   -0.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    3.0969    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.7530    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    3.0942   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    0.0217   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.2117    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    2.2409   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.9092   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -1.4414    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -2.1278   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -2.3911    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -0.1506   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -1.4140   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358    0.0640    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -2.4630   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -0.9851    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -2.2486    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    3.7897   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    3.4857    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    2.7659   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    4.1200   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.7806   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -0.7026   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.6559    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.7115   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -2.8839   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -3.3476    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    1.0055    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -3.4536   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -0.8198    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -3.0653    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1230👍, 0💬