Molecule FYI-1003567

A

Molecule Summary:

ID: FYI-1003567
Names:
InChIKey: CSTXWFSIORBMAV-UHFFFAOYSA-N
SMILES: CCn1nccc1CNc3nnc(c2ccc(S(C)(=O)=O)cc2)o3

Received at FYIcenter.com on: 2023-07-03

Molecule ID: FYI-1003567 Edit

Molecule Structure InChIKey: CSTXWFSIORBMAV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCn1nccc1CNc3nnc(c2ccc(S(C)(=O)=O)cc2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003567
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.2394    5.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798    6.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887    8.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    9.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256   10.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8561   10.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7098    8.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849    8.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8567    7.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262    6.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  6  5  1  0  0  0  0
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 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 24 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003567-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
    6.2547    0.9317   -0.0613 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -0.3350   -0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136    2.3871   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204    0.2614    0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    0.6646    0.4552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -0.5480   -0.5684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506    1.4951    0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -2.2984    0.5903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -2.2538    0.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.1824   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -1.1968   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    0.7400    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    0.3210   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    0.1144   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -0.6544    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -0.9420    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    1.0962   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2625    0.6084   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -1.1583    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
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  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
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 15 19  2  0  0  0  0
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 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 680👍, 0💬