Molecule FYI-1003640

A

Molecule Summary:

ID: FYI-1003640
Names:
InChIKey: HXZDRRDVGIXCOU-MISXGVKJSA-N
SMILES: Cc3cccc(C2=N[C@H]([C@H]1SC[C@H](C(=O)O)N1C)CS2)c3O

Received at FYIcenter.com on: 2023-07-14

Molecule ID: FYI-1003640 Edit

Molecule Structure InChIKey: HXZDRRDVGIXCOU-MISXGVKJSA-N

Molecule Structure SMILES String: Cc3cccc(C2=N[C@H]([C@H]1SC[C@H](C(=O)O)N1C)CS2)c3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003640
FYIcenter.com

 22 24  0  0  1  0  0  0  0  0999 V2000
    8.4507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    5.5923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    8.3749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    7.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    6.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    3.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  1  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 20  7  1  0  0  0  0
 21  6  2  0  0  0  0
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003640-3D
FYIcenter.com

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  1  0  0  0
  6 21  1  0  0  0  0
  7 20  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2708👍, 0💬