Molecule FYI-1011064

A

Molecule Summary:

ID: FYI-1011064
Names:
InChIKey: ULQVLTQKFPGSSK-UHFFFAOYSA-N
SMILES: O=C2Nc1ccc(F)cc1C24NN=C(c3ccc(C(F)(F)F)nc3)S4

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

Molecule ID: FYI-1011064 Edit

Molecule Structure InChIKey: ULQVLTQKFPGSSK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2Nc1ccc(F)cc1C24NN=C(c3ccc(C(F)(F)F)nc3)S4

Download SDF Download SVG Structure in 2D SDF:

FYI-1011064
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.7792    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8983    1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    3.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    4.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    2.5135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    0.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3258    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6790    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6046    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1771    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8239    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    8.0811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1138    3.7194    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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 20  2  0  0  0  0
  7 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011064-3D
FYIcenter.com

 33 36  0     1  0  0  0  0  0999 V2000
    0.7303   -0.0397    0.9213 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -3.1385   -0.2381 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4372   -0.7258    1.4999 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7179    0.7694   -0.0459 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5535   -1.3309   -0.5850 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    2.9666    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    0.5384   -1.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    2.0241    0.5324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    0.5048   -1.5626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0932    0.1028   -1.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.5574   -0.1590 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3516   -0.1510   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    0.7606    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    2.0106    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -1.4752   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.1769   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    0.4034    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -1.8631   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    0.0239   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -0.9318    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -0.3279    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    0.2260   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.4638    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -0.2395    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354   -0.3777    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    1.2289   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    2.8437    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -2.1992   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    1.1239    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -1.2579    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.5082    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.5020   -2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -0.7382    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 1226👍, 0💬