Molecule FYI-1013457

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A

Molecule Summary:

ID: FYI-1013457
Names:
InChIKey: JWELMXQCTUHVKB-UHFFFAOYSA-N
SMILES: Cc3cccc(NC(=O)CCc2nc1ccccc1s2)c3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013457 Edit

Molecule Structure InChIKey: JWELMXQCTUHVKB-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3cccc(NC(=O)CCc2nc1ccccc1s2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013457
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
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.8959    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
    5.5282    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 S   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  6  1  0  0  0  0
  8  6  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-1013457-3D
FYIcenter.com

 37 39  0     0  0  0  0  0  0999 V2000
    3.1845    0.5533    1.5614 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    1.9935   -0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -0.2425    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.4183   -1.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.3318   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    0.2429    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.7708    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -0.0724    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -0.0674   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    0.7925   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -0.1390    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511   -1.2899    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -0.5344    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -0.5422   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9416   -1.1872    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687    1.1116   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774   -0.9988    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -1.0036   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458    0.0647   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593    1.2141   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -2.4162    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    1.8990   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    2.0575    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.3248    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -0.4638   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -1.1904    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -2.2652    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -0.5337    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365   -0.5504   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    2.0457   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -1.3609    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -1.3685   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6281    0.1579   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310    2.1886   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3023   -3.1825    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7553   -2.2009    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9495   -2.8250   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

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2025-01-07, 1641👍, 0💬