Molecule FYI-1005947

A

Molecule Summary:

ID: FYI-1005947
Names:
InChIKey: IWKFENQZWJZNDV-UHFFFAOYSA-M
SMILES: CC3=C(C(=O)[O-])N2C(=O)C(NC(=O)C(N)C1C=CC=CC1)C2SC3

Received at FYIcenter.com on: 2023-11-23

Molecule ID: FYI-1005947 Edit

Molecule Structure InChIKey: IWKFENQZWJZNDV-UHFFFAOYSA-M

Molecule Structure SMILES String: CC3=C(C(=O)[O-])N2C(=O)C(NC(=O)C(N)C1C=CC=CC1)C2SC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005947
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.3216    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3316    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6939    4.0568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9794    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6169    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.6174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    3.3321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    4.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3269    5.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9221    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  2  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 13  9  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 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  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
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005947-3D
FYIcenter.com

 42 44  0  0  1  0  0  0  0  0999 V2000
    0.8502   -0.3455   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.2557   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    0.9213   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    2.2643   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    3.3076    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.1297   -1.4413 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3604    1.0627    0.4796 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    1.7141    1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397    2.7132    2.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    0.3308    2.4177 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8237    0.0853    3.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -1.0685    4.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -1.9244    3.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429   -1.2052    5.8239 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2396   -2.0511    6.6552 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -1.7932    5.7885 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6390   -3.1416    5.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326   -3.2825    3.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -2.1525    3.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948   -0.9849    3.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084   -0.7890    5.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -0.1314    1.1502 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6769   -1.7152    0.3862 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -1.6164    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    0.5946    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.0372    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -0.7315   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    0.1222    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    0.8580    4.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -0.2132    6.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.9433    6.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -1.6623    6.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -1.9538    6.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2319   -4.0011    5.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216   -4.2475    3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386   -2.2822    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063   -0.1529    3.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    0.2431    5.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637   -0.8934    5.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0219    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -1.9959    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -2.3115   -0.5091 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 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 1411👍, 0💬