Molecule FYI-1005074

A

Molecule Summary:

ID: FYI-1005074
Names:
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
SMILES: Cc3ncc(c2ccnc(Nc1ccc(S(C)(=O)=O)cc1)n2)n3C(C)C

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005074 Edit

Molecule Structure InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ncc(c2ccnc(Nc1ccc(S(C)(=O)=O)cc1)n2)n3C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005074
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.5308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    4.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263    4.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    7.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9489    6.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    7.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5715    8.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8625    9.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907   10.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    8.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   11.9802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826   11.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438   12.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   13.3496    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
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  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
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005074-3D
FYIcenter.com

 47 49  0     0  0  0  0  0  0999 V2000
   -5.3478    1.2935   -0.0729 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922    2.0520   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608    0.5666    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    1.3121    0.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    2.4316   -1.6289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -1.0423   -0.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -2.4881   -0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -3.4136   -0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    1.0385    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.4468   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4905   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -0.0708    2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    0.7403    2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.9044   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    1.1604   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    3.6609    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.9587   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.3057   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.1839   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -1.5907   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -3.2029   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647   -0.9830    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.4636   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885   -1.8702    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -0.4238   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111    2.4134    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7257   -1.0724    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0777    0.0015    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.8805    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -0.2900    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.4141    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.8277   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    4.0039    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    3.4316    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    4.4942   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -1.8346   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0505   -2.7750    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3353   -4.0918   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224    3.1431    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677    1.8485    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    2.9212    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 28  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
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 1866👍, 0💬