Molecule FYI-1011058

A

Molecule Summary:

ID: FYI-1011058
Names:
InChIKey: APVZNXPIGOLLBT-UHFFFAOYSA-N
SMILES: CCc4ccc(C1=NNC3(S1)C(=O)Nc2ccc(F)cc23)cc4

Received at FYIcenter.com on: 2024-07-26

Molecule ID: FYI-1011058 Edit

Molecule Structure InChIKey: APVZNXPIGOLLBT-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4ccc(C1=NNC3(S1)C(=O)Nc2ccc(F)cc23)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1011058
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    6.5667    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858    1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0244    3.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    4.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    2.5135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    0.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9646    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    3.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  2  0  0  0  0
 11 12  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011058-3D
FYIcenter.com

 37 40  0  0  1  0  0  0  0  0999 V2000
    3.0890   -0.6112    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.2383    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    1.5878   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.7611   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    3.0084   -2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    4.1019   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    5.3311   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    6.4931   -1.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    7.1935   -1.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    6.2556   -1.6381 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1060    5.1166   -2.8388 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    5.3500   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    4.9737    0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387    4.9731   -0.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1871    5.8025   -1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5474    5.8242   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0231    6.7915   -2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394    7.6716   -3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431    8.5749   -3.9914 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536    7.6207   -2.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6706   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    3.9371   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    2.6871    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -1.5420    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.0908    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.8759   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.3783    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -0.2988   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.9149   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    3.0972   -3.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801    7.7822   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652    4.2647    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2158    5.1472   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0957    6.8763   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    8.3026   -3.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    4.7544    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    2.5723    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  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 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 980👍, 0💬