Molecule FYI-1004037

A

Molecule Summary:

ID: FYI-1004037
Names:
InChIKey: PLAFWSHOQWFMOU-UHFFFAOYSA-N
SMILES: CCN(CC)c3ccc(CSc2nnc(c1ccncc1)o2)cc3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004037 Edit

Molecule Structure InChIKey: PLAFWSHOQWFMOU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)c3ccc(CSc2nnc(c1ccncc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004037
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8497   13.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    4.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2985    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  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
 16 15  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  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  9  1  0  0  0  0
 24 23  2  0  0  0  0
 24  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004037-3D
FYIcenter.com

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.5148    0.8096   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -0.1792    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -0.7445   -1.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -1.5159   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -3.0059   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -1.0792   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921   -1.3400   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -1.6074   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2553   -1.6187   -1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391   -1.8479   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -3.6032   -1.9435 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8753   -3.5298   -1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5974   -2.4289   -1.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9214   -2.8159   -1.9165 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9185   -4.1306   -1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0233   -5.0635   -1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3259   -4.5827   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3520   -5.4915   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1676   -6.8272   -1.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9071   -7.2760   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8188   -6.4466   -1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6531   -4.6536   -1.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413   -1.4045   -2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -1.1394   -2.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    1.3743    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.3018   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    1.5237   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.9760    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    0.3979    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -1.3668   -3.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -1.1423   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -3.4633   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -3.5220   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -3.1908   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -1.3530    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -1.7932    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554   -1.4545   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1084   -1.2799   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5456   -3.5185   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3765   -5.1608   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7886   -8.3552   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8317   -6.8805   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653   -1.4173   -3.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -0.9327   -3.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 745👍, 0💬