Molecule FYI-1004879

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A

Molecule Summary:

ID: FYI-1004879
Names:
InChIKey: ATAPDKVLWWMROA-UHFFFAOYSA-N
SMILES: Cc3ccc(n2nc(c1ccccc1)ss2=O)cc3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004879 Edit

Molecule Structure InChIKey: ATAPDKVLWWMROA-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc(n2nc(c1ccccc1)ss2=O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004879
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.2424    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    0.6458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.9369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.8719    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  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
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004879-3D
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.8477   -1.3976    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -0.6729    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    0.6459    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    1.4150    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    0.8942    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    1.8381    0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    2.6016   -0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    2.2175   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    2.1789   -2.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.9532   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    1.7429   -2.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    1.7943   -4.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    2.0156   -4.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    2.1931   -4.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    1.4732   -2.2063 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721    1.4019   -0.2711 S   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5464   -0.0424   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937   -0.4916    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -1.2684    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.7301   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -2.2487   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -1.7492    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    1.1343    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    2.4890    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    1.8918   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    1.5321   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363    1.6370   -4.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    2.0346   -5.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    2.3288   -4.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -1.0018    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -2.3239    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2023-10-15, 2199👍, 0💬