Molecule FYI-1005610

A

Molecule Summary:

ID: FYI-1005610
Names:
InChIKey: YZCUMZWULWOUMD-NDEPHWFRSA-N
SMILES: COc1cc(F)ccc1c3cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc3F

Received at FYIcenter.com on: 2023-11-07

Molecule ID: FYI-1005610 Edit

Molecule Structure InChIKey: YZCUMZWULWOUMD-NDEPHWFRSA-N

Molecule Structure SMILES String: COc1cc(F)ccc1c3cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1005610
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
   12.1243    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   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  2  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  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16 15  2  0  0  0  0
 16  4  1  0  0  0  0
 17 16  1  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  1  0  0  0  0
 22 21  1  1  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  2  0  0  0  0
 26 20  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005610-3D
FYIcenter.com

 46 48  0     1  0  0  0  0  0999 V2000
    6.6288    1.3147   -0.3179 S   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3906   -1.6709   -2.1908 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2540    2.3311    0.3928 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    1.6462   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -1.1775    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -0.1315    0.5964 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -1.8597    0.2544 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402    0.2580   -0.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.5229   -1.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.8983    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -0.0606    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    0.3596    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514    2.8405    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.5705    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -1.3793    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -0.2542   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    0.4066   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -0.5309   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    0.1289    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -2.2316    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -0.0743    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -1.2710   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028    1.5377   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -1.8681   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7521    0.5759    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    2.1876   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0899    1.7068    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -1.5892    2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.4758    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    1.8214    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    1.3858    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    3.1868   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989    3.5790    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    2.6649    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -1.7604    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.6229    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    0.9207    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -3.2720   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    1.9267   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006   -0.6937   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -2.6656   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    0.2639    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    3.0681   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -2.4784    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337   -0.8315    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388   -1.8905    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 14  2  0  0  0  0
  7 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 18  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
$$$$

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2023-11-13, 2563👍, 0💬