Molecule FYI-1003997

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A

Molecule Summary:

ID: FYI-1003997
Names:
InChIKey: RZMDZPQVMISSCP-UHFFFAOYSA-N
SMILES: Cc3ccc2cc(c1nnc(SCC(=O)O)o1)ccc2n3

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

Molecule ID: FYI-1003997 Edit

Molecule Structure InChIKey: RZMDZPQVMISSCP-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc2cc(c1nnc(SCC(=O)O)o1)ccc2n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003997
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.3897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0737    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    6.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    9.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    7.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120    5.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279    1.4253    0.0000 C   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19 18  2  0  0  0  0
 19  4  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003997-3D
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.4238   -0.7425    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -0.1719   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    1.2008    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.6798    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435    0.7810   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    1.2263   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    0.3208   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152    0.8275    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    2.0614    0.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    1.9952    0.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    0.7257   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662    0.1271   -0.0255 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    1.4363    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589    1.4626    2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538    0.7705    3.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    2.3107    2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.0754   -0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -1.0454   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -1.4847   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512   -0.5949   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -1.0609   -0.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    0.0431    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -1.3397    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -1.3804   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    1.8921    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    2.7530    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    2.2959    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    2.4202    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    1.2391    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266    2.7203    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -1.7916   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -2.5515   -0.1017 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
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

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2023-08-17, 759👍, 0💬