Molecule FYI-1014871

A

Molecule Summary:

ID: FYI-1014871
Names:
InChIKey: LOUCGNSTULOEMR-UFWORHAWSA-N
SMILES: NC(=S)N/N=C/c2cc3nccc4c1ccccc1n(c2=O)c34

Received at FYIcenter.com on: 2025-06-02

Molecule ID: FYI-1014871 Edit

Molecule Structure InChIKey: LOUCGNSTULOEMR-UFWORHAWSA-N

Molecule Structure SMILES String: NC(=S)N/N=C/c2cc3nccc4c1ccccc1n(c2=O)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1014871
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
   12.5721    4.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627    4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627    2.6914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1533    4.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    4.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343    4.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    0.5680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    4.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    4.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    6.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    5.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    3.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    3.3897    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  2  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
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 13  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014871-3D
FYIcenter.com

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.3474    2.0225    1.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    0.8846    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    0.8644    1.1036 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -0.2407    1.4801 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.1749    1.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -1.2828    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -1.3682    1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.2293    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9709   -0.2359    1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7274    0.8520    1.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0741    0.6925    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7358   -0.5156    1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9239   -1.6416    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190   -3.0321    2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711   -3.8341    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1365   -5.2038    2.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8756   -5.7818    2.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144   -5.0129    2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521   -3.6360    2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029   -2.6372    2.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954   -2.6878    2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000   -3.7338    2.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5608   -1.4527    1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    2.9050    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    1.9452    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -1.1210    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022   -2.2312    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0574    0.7272    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6425    1.6047    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8174   -0.5711    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2608   -3.3933    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0260   -5.8209    2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7901   -6.8506    2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7367   -5.4806    2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-06-21, 583👍, 0💬