Molecule FYI-1004025

Home > Molecule

A

Molecule Summary:

ID: FYI-1004025
Names:
InChIKey: QPXDQNKLPUWSFY-UHFFFAOYSA-N
SMILES: OCCSc2nnc(c1cccnc1)o2

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

Molecule ID: FYI-1004025 Edit

Molecule Structure InChIKey: QPXDQNKLPUWSFY-UHFFFAOYSA-N

Molecule Structure SMILES String: OCCSc2nnc(c1cccnc1)o2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004025
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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   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-1004025-3D
FYIcenter.com

 24 25  0     0  0  0  0  0  0999 V2000
    3.1475    0.7967   -0.1819 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    0.1385   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -1.1070    0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    2.1643    0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    2.3314   -0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -2.0280   -0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    0.1206    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -1.0241   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    0.8725   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -1.5230   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    1.1233   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957    0.7607    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -1.2632   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    0.0080    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496   -1.3707    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.4225    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -1.3640   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -1.1531   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646   -2.6168   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660    1.8439    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.8389   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    0.4854    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314   -2.0029    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.1354    0.8038 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 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  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  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1869👍, 0💬