Molecule FYI-1013387

A

Molecule Summary:

ID: FYI-1013387
Names:
InChIKey: ACYKJXWTRJDNIH-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c3ccc(NC(=O)CCc2cc1ccccc1[nH]2)cc3

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

Molecule ID: FYI-1013387 Edit

Molecule Structure InChIKey: ACYKJXWTRJDNIH-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=O)c3ccc(NC(=O)CCc2cc1ccccc1[nH]2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013387
FYIcenter.com

 24 26  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
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152    4.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    6.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    6.9083    0.0000 O   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 C   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  6  2  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  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013387-3D
FYIcenter.com

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.5991   -0.4894   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    0.2327    0.4590 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.2793    1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.4251    0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    1.9092    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    2.9003    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    4.2266   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491    4.5831   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    5.9106   -0.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    7.0234   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    7.0248   -0.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    8.3351   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    9.2630    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   10.6876   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029   11.3936    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   12.7813    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   13.9694    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   15.2073    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188   15.2740   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   14.1104   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   12.8814   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   11.5975   -0.7788 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267    3.5753   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840    2.2443   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -1.5280   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -0.4590   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.0575   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    2.6630    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    4.9647   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    6.0430   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    8.7555   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    8.1779   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    8.8657    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    9.2597    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368   10.9768    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691   13.9302    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387   16.1252    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   16.2438   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   14.1656   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   11.3754   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712    3.8104   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634    1.4817   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  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 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 1307👍, 0💬