Molecule FYI-1013484

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A

Molecule Summary:

ID: FYI-1013484
Names:
InChIKey: RAUJDUMBXIFDMJ-UHFFFAOYSA-N
SMILES: CNc2nnc(c1ccc(N(=O)=O)o1)s2

Received at FYIcenter.com on: 2024-12-14

Molecule ID: FYI-1013484 Edit

Molecule Structure InChIKey: RAUJDUMBXIFDMJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CNc2nnc(c1ccc(N(=O)=O)o1)s2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013484
FYIcenter.com

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.9406    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    3.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    2.0923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4508    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013484-3D
FYIcenter.com

 21 22  0     0  0  0  0  0  0999 V2000
   -1.5839   -1.1607    0.0019 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.4156    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -0.3454   -0.0048 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4537   -2.0160    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -1.1331   -0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    1.3947    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    0.9248   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -0.7730   -0.0010 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5074    0.6173    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.4111    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    1.8215   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    0.1351    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    1.5082   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -0.3903   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -0.5788   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    2.8081   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    2.2027   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -2.1475   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7561    0.0346   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583    0.0332    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279   -1.3879   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
$$$$

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2025-01-07, 736👍, 0💬