Molecule FYI-1003981

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A

Molecule Summary:

ID: FYI-1003981
Names:
InChIKey: RWLJXWGYIPCHDN-UHFFFAOYSA-N
SMILES: COC(=O)CSc3nnc(c2ccc1ncccc1c2)o3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003981 Edit

Molecule Structure InChIKey: RWLJXWGYIPCHDN-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CSc3nnc(c2ccc1ncccc1c2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003981
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5398    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    6.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863    7.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8556    8.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0329   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    9.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    8.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940    7.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    6.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  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
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003981-3D
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2714    1.5289   -3.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922    1.4887   -2.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    2.2208   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    2.8542   -1.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    2.1240   -1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    3.0067   -0.2453 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    2.8905   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196    2.5978   -1.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678    2.6733   -1.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    2.9968    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798    3.2217    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0184    3.4638    2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1293    3.6699    3.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4227    3.6460    2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4525    3.8442    3.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7022    3.8150    2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9819    3.5987    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9130    3.3953    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5999    3.4109    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4840    3.1998    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949    3.1461    0.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    0.9261   -3.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341    2.5556   -3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    1.1023   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    2.5601   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.0687   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0281    3.4923    2.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    3.8530    4.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4990    3.9760    3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0048    3.5875    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1086    3.2239   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6372    3.0182   -0.6272 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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  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
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

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2023-09-05, 880👍, 0💬