Molecule FYI-1002840

A

Molecule Summary:

ID: FYI-1002840
Names:
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCCO)c(NCc1ccccc1)cc2Cl

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

Molecule ID: FYI-1002840 Edit

Molecule Structure InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCCO)c(NCc1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002840
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9120    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    3.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   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  1  0  0  0  0
 10  8  2  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 11  2  0  0  0  0
 21 20  1  0  0  0  0
 21  5  2  0  0  0  0
 22 21  1  0  0  0  0
  9 23  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002840-3D
FYIcenter.com

 46 47  0     0  0  0  0  0  0999 V2000
   -4.1088   -2.7916    0.1587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    0.2328   -0.0534 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    2.5875   -1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299    1.5107   -0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9536   -0.9448   -0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    3.4782   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -0.8828   -0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.0169    0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    0.4303    1.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.6907   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.6164   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.1319   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    0.9329   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -2.2045   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.6813    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    1.8466   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.1016    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -1.4390    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    2.7509    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -2.1655    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    3.8896    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -2.2301   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -2.0649    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472   -2.1939   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -2.0289    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409   -2.0931    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2438   -0.0948   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8141   -2.7032    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.7101    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    3.3434    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    3.9805    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    1.8566    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    2.4693   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    1.3573    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    4.7806   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    4.1422    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8116   -2.0113    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942    1.3807    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509   -0.2979    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -2.2433   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -1.9496    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -2.0643    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    4.2209   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  6 21  1  0  0  0  0
  6 46  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 3104👍, 0💬