Molecule FYI-1005070

A

Molecule Summary:

ID: FYI-1005070
Names:
InChIKey: ACWKGTGIJRCOOM-UHFFFAOYSA-N
SMILES: COc1cc(F)ccc1c3ncnc(Nc2cccc(CS(C)(=N)=O)c2)n3

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005070 Edit

Molecule Structure InChIKey: ACWKGTGIJRCOOM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(F)ccc1c3ncnc(Nc2cccc(CS(C)(=N)=O)c2)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005070
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.8999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   13.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1999    0.0000 C   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  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  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
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005070-3D
FYIcenter.com

 45 47  0     1  0  0  0  0  0999 V2000
    1.5929   -2.9145    0.0909 S   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7456   -2.8564    0.1937 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -2.0756    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -0.1105   -1.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    2.5307    0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -3.2786   -1.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.5076    0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    3.8942    0.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    2.8759    0.3891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -2.2196    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -0.9079    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.1928    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    1.4197    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713   -0.7820   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -4.4540    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    1.5457   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.4448   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    2.6501    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    0.5106    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    1.6977    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.3534   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    0.2369    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.4909   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -0.9003    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -1.7643    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    3.9298    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    0.6715   -2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -2.0908    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -2.9228    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    0.0877    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -1.6314   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -4.9519    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -5.0764    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -4.2382    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    2.4959   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    0.5427   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.4297    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -2.4828   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.8960    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -2.1695   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -1.1141    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    4.9080    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    0.8056   -3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.1553   -3.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    1.6576   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 18  2  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
$$$$

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2023-10-27, 309👍, 0💬