Molecule FYI-1013985

A

Molecule Summary:

ID: FYI-1013985
Names:
InChIKey: ZBALILGNSVXRMY-XBXARRHUSA-N
SMILES: CS(=O)(=O)/C=C/CNC(=O)c2cc(c1ccccn1)n[nH]2

Received at FYIcenter.com on: 2025-02-14

Molecule ID: FYI-1013985 Edit

Molecule Structure InChIKey: ZBALILGNSVXRMY-XBXARRHUSA-N

Molecule Structure SMILES String: CS(=O)(=O)/C=C/CNC(=O)c2cc(c1ccccn1)n[nH]2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013985
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   14.8798    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    1.6834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674    0.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4548    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.2261    0.0000 N   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  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  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
 21 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013985-3D
FYIcenter.com

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.3755   -1.1667    7.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    0.0230    5.7278 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    0.3535    5.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    1.0641    6.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067   -0.8787    4.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.5745    3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392   -2.4078    2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792   -2.4072    2.5354 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714   -3.2973    3.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136   -4.1497    4.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8977   -3.1424    3.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666   -2.2641    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   -2.6237    3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3327   -1.9542    2.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459   -2.4299    3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7105   -1.7260    3.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6329   -0.5765    2.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3890   -0.1813    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2388   -0.8397    2.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0073   -3.6819    3.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991   -3.9577    4.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.6798    7.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -1.4913    7.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876   -2.0132    6.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -0.8338    4.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.5664    3.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -2.0069    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -3.4367    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809   -1.7220    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5285   -1.4465    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -3.3268    3.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6652   -2.0705    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5211   -0.0008    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2819    0.7088    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965   -4.7158    4.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  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
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$

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2025-03-12, 1271👍, 0💬