Molecule Editor

Molecule ID: FYI-1014396 Edit

Molecule Structure InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N

Molecule Structure SMILES String: CSC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014396
FYIcenter.com

 20 22  0  0  1  0  0  0  0  0999 V2000
    7.2454    8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    7.5871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    8.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    4.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    2.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    3.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    9.5260    0.0000 O   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  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  7  9  1  1  0  0  0
 10  9  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  6  0  0  0
  5 20  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014396-3D
FYIcenter.com

 35 37  0     1  0  0  0  0  0999 V2000
    4.0117   -2.0750   -0.7450 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    0.0313   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    2.5703    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    2.8565   -0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.0987   -0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.9584    0.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    1.4441   -0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    0.3354   -0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -1.9830    0.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.4047    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7231    1.6846    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7183    0.7806   -0.4010 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0452    0.4729   -0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6472   -0.6807    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    0.2412   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -1.4307    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -0.9246    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -0.8492    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -3.2142    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    1.3928   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.6973    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    1.8424    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    1.5354   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    0.7523   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -1.0326    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.3598    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    3.2111    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    2.9851   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -1.9637    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -3.4414    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -2.7830    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -4.1467   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335    2.3247   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -1.9029    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554   -2.8682    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
$$$$