Molecule FYI-1003095

A

Molecule Summary:

ID: FYI-1003095
Names:
InChIKey: QUGCQIPMQMLYFW-UHFFFAOYSA-N
SMILES: Nc3ncc(c2ccc1ncsc1c2)cc3c4cc(F)c(O)c(F)c4

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003095 Edit

Molecule Structure InChIKey: QUGCQIPMQMLYFW-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc3ncc(c2ccc1ncsc1c2)cc3c4cc(F)c(O)c(F)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003095
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2433    2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0662    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2433    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  4  1  0  0  0  0
 19  3  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21  1  1  0  0  0  0
 16 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003095-3D
FYIcenter.com

 36 39  0     0  0  0  0  0  0999 V2000
    4.5596    2.7713    0.6318 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    1.7313    2.1790 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331    1.0002   -2.5060 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068    2.1624   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -3.2050    0.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    1.1153   -0.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -3.0183    0.4606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.2427    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -1.0387    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.6630   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -0.4535   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -0.2105    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.6571    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -2.4060    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    1.1944    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -1.4253   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    0.4475   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -2.6008    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -0.8840   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    0.0019   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    0.3744    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    1.1719    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574    0.7994   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    1.3843   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243    2.3365    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.6142   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    1.2699    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -2.4445   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -3.2876    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -1.4861   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -0.4465   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    0.2189    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608   -4.0206    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.4873    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487    3.0351    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323    2.4806    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 36  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  1  0  0  0  0
  6 25  2  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1859👍, 0💬