Molecule FYI-1002544

A

Molecule Summary:

ID: FYI-1002544
Names:
InChIKey: HZTCMRZCSBGGIR-UHFFFAOYSA-N
SMILES: O=C(Nc2sc1CCCCc1c2C(=O)NCc3ccco3)c4ccc(F)cc4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002544 Edit

Molecule Structure InChIKey: HZTCMRZCSBGGIR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2sc1CCCCc1c2C(=O)NCc3ccco3)c4ccc(F)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002544
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   11.0833    6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    8.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    7.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0138    6.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832    5.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    8.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    7.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    8.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    9.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    7.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    5.7623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    5.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    3.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7419    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0331    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    9.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    9.3465    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  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002544-3D
FYIcenter.com

 47 50  0     0  0  0  0  0  0999 V2000
    2.4789    2.1738    0.1174 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823    1.6018    0.6086 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -2.6669    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -2.2625   -1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    2.8771   -0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    0.9040    0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -1.8872   -0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -1.0654    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -0.4180   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -0.0833    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911    0.9444    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    1.9413   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    1.2819    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -0.3909    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    0.7432    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -1.7174    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -3.1475   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    1.9379   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177   -2.9529   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    1.8474   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -3.3443    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    2.4227   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.1919    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8836   -2.8554    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -2.2049   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    2.3389   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    1.1084    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619    1.6820    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -1.9129   -0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -1.4584    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903   -1.0898   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030   -0.2815   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3489    1.3597   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.8031    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    2.3058   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459    2.8053    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    0.0861    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -1.1333   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -3.7020   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -3.7311    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -3.9071    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    2.9324   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    0.7612    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758   -2.9622    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -1.6755   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643    2.7837   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    0.6021    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1749👍, 0💬