Molecule FYI-1002839

A

Molecule Summary:

ID: FYI-1002839
Names:
InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(SC2CCCCC2)cc3Cl

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002839 Edit

Molecule Structure InChIKey: NLYBQJCQXDIDRT-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3cc(C(=O)NC1CCCCC1)c(SC2CCCCC2)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002839
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8501    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  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  8  1  0  0  0  0
 11  7  1  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 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  2  0  0  0  0
 20 19  1  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
 10 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002839-3D
FYIcenter.com

 54 56  0     0  0  0  0  0  0999 V2000
    4.2236   -2.4189    0.4226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789   -1.9658   -1.8059 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    0.7974    0.6666 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    1.0909   -2.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -0.0987    0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    2.1485    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    1.9467   -0.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    0.8752    2.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    2.8626   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    4.1159    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    2.1744   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -2.2007   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    3.8352    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    1.8970    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    3.1609    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -2.3728   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -3.4013    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -2.6306    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -3.6568    1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -3.8196    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.1283   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.1632   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    0.2250   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    0.8102   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -1.9661   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    0.0072   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -1.3810   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    3.1731   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    4.8752   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    4.5447    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.2335   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.8194   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -1.2956    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301    4.7770    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1995   -4.3052   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0971   -2.8123    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -4.5566    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -2.8209    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -3.9327    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -4.7393    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.8586    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.8930   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -3.0495   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    1.7969    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    0.2618    2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 50  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
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 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
$$$$

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2023-05-31, 2146👍, 0💬