Molecule FYI-1006436

Home > Molecule

A

Molecule Summary:

ID: FYI-1006436
Names:
InChIKey: LMNZTLDVJIUSHT-UHFFFAOYSA-N
SMILES: COP(=S)(OC)SCn2c(=O)c1ccccc1c2=O

Received at FYIcenter.com on: 2023-12-18

Molecule ID: FYI-1006436 Edit

Molecule Structure InChIKey: LMNZTLDVJIUSHT-UHFFFAOYSA-N

Molecule Structure SMILES String: COP(=S)(OC)SCn2c(=O)c1ccccc1c2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006436
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.1959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 S   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 N   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
    2.7457    4.8347    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  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
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006436-3D
FYIcenter.com

 31 32  0     0  0  0  0  0  0999 V2000
   -1.8126    0.0369   -0.9057 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -0.1712   -1.7588 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.0113   -0.3478 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -2.3378    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    2.2902    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246    1.2841    0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -1.1747    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -0.0314    0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -0.6873   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.6981    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -1.1641    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    1.1271    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -0.0560    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -1.3965   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    1.4476   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.6580   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    0.7504   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    2.5959    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -2.5420    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -0.9842    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    0.7987    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295   -2.4789   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    2.5299   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293   -1.1745   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.2994   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    3.3033    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.8177   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    2.7070   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -2.6822   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   -2.9155    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -3.1077    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-31, 1573👍, 0💬