Molecule FYI-1005951

A

Molecule Summary:

ID: FYI-1005951
Names:
InChIKey: ZECCQELUYUPTSB-UUASQNMZSA-N
SMILES: CC(C)(O/N=C(C(=O)NCB(O)O)/c1csc(N)n1)C(=O)O

Received at FYIcenter.com on: 2023-11-23

Molecule ID: FYI-1005951 Edit

Molecule Structure InChIKey: ZECCQELUYUPTSB-UUASQNMZSA-N

Molecule Structure SMILES String: CC(C)(O/N=C(C(=O)NCB(O)O)/c1csc(N)n1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005951
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    8.4544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    9.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  1  1  0  0  0  0
 22  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005951-3D
FYIcenter.com

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.7327    0.0935    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    0.0092    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -0.5694   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    1.2770    0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.2875   -0.5952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    3.4659   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    3.8416    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    4.7758    0.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    3.2314    1.8833 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    3.6442    3.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781    2.4047    3.5741 B   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354    2.4718    3.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    1.2058    4.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    4.5014   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    4.2959   -2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    5.7217   -3.4131 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    6.5292   -2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    7.8667   -2.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    5.7506   -1.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -0.8910    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -0.4479    1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -2.1856    1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    0.7459   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.5176    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -0.9087    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    0.0697   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.5896   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -0.6308   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    2.5010    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    4.0260    3.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    4.4501    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    2.2792    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    1.5321    4.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.3856   -2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119    8.4284   -3.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    8.2886   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -2.5977    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
$$$$

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2023-12-29, 1382👍, 0💬