Molecule FYI-1002417

A

Molecule Summary:

ID: FYI-1002417
Names:
InChIKey: SNFNRLLKLGNUTL-UHFFFAOYSA-N
SMILES: O=C(Nc2n[nH]c3nc(c1nccs1)c(Br)cc23)C4CCCC4

Received at FYIcenter.com on: 2023-03-16

Molecule ID: FYI-1002417 Edit

Molecule Structure InChIKey: SNFNRLLKLGNUTL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2n[nH]c3nc(c1nccs1)c(Br)cc23)C4CCCC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002417
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.5586    7.1881    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    6.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    4.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    1.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689    2.8543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8015    5.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647    6.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    8.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    9.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   10.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    8.9028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  7  1  0  0  0  0
  8  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002417-3D
FYIcenter.com

 37 40  0     0  0  0  0  0  0999 V2000
    3.0491   -2.9282    0.4370 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -0.2254   -1.5388 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    1.5244    0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -0.1369    0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.9253   -0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.2358   -0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.1731   -0.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.1325    1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -0.7348    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811   -1.2971   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158   -0.2017    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999   -1.1663   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951    0.0059   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    0.3645    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.6092    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    0.0611    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    1.1593   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.1939    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -0.0621    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -1.2432    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.0327   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -0.0760   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    0.1070    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -1.5232    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -2.3439   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -0.7403   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744    0.7090    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -0.9673    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9630   -2.0789   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8767   -1.0077   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5930    0.9533   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    0.0151    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.1362    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -2.0859    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    3.2046   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735   -0.1284   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521    0.2286    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1965👍, 0💬