Molecule FYI-1004040

Home > Molecule

A

Molecule Summary:

ID: FYI-1004040
Names:
InChIKey: JXXTWELXCSYTEF-UHFFFAOYSA-N
SMILES: OCCSc2nnc(c1ccncc1)o2

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

Molecule ID: FYI-1004040 Edit

Molecule Structure InChIKey: JXXTWELXCSYTEF-UHFFFAOYSA-N

Molecule Structure SMILES String: OCCSc2nnc(c1ccncc1)o2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004040
FYIcenter.com

 15 16  0  0  0  0  0  0  0  0999 V2000
    8.8967    5.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    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  5  2  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
  9  5  1  0  0  0  0
 10  8  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004040-3D
FYIcenter.com

 24 25  0     0  0  0  0  0  0999 V2000
    3.1664   -0.8081    0.1801 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -0.1389    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    1.1579   -0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -2.1604   -0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -2.3333   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    1.3586   -0.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -0.1110   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    1.0033    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -0.8691    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    1.5485    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -1.1275    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    1.2770    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -0.7650   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    1.9593    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    0.0086   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.3928   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    1.3289    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    1.1949    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    2.6422    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    1.8418    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -1.8459   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    3.0426    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956   -0.4530   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    0.1858   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 449👍, 0💬