Molecule FYI-1002846

A

Molecule Summary:

ID: FYI-1002846
Names:
InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N
SMILES: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c2ccccc2

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

Molecule ID: FYI-1002846 Edit

Molecule Structure InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002846
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.2000    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 12 14  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002846-3D
FYIcenter.com

 44 45  0     0  0  0  0  0  0999 V2000
    1.6917    4.0920    0.3242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.4984   -1.4417 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    1.7721    0.5392 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -0.9011   -1.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.5417   -2.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.9505   -2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    0.7432   -0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    3.1761    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -4.4510    1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -2.3717   -0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    1.5248    2.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.8406   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.1657   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    1.4488   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    0.1385   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    2.1510   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.6571   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387    2.4552   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -1.5452   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -0.4494    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.8884    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -3.7674   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -4.6588   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   -0.3246    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    2.0131    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    0.9066    2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -5.2620    1.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -0.6584   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956    2.9386   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -1.9808    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -1.4174    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    2.7638   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -3.9955    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -3.9204   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -4.4230   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -5.7083   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -1.1858    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    2.9720    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054    1.0038    2.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    0.6874    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    2.3503    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   -5.0639    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -5.0157    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -6.3224    1.4734 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 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  6 19  2  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 30  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  1  0  0  0  0
 21 25  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
$$$$

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2023-05-09, 672👍, 0💬