Molecule FYI-1007774

A

Molecule Summary:

ID: FYI-1007774
Names:
InChIKey: SBAITEDLNTYIOE-UHFFFAOYSA-N
SMILES: COc1ccc(Cl)cc1S(=O)(=O)Nc2cncc(C(N)=O)c2

Received at FYIcenter.com on: 2024-03-15

Molecule ID: FYI-1007774 Edit

Molecule Structure InChIKey: SBAITEDLNTYIOE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(Cl)cc1S(=O)(=O)Nc2cncc(C(N)=O)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007774
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  2  0  0  0  0
 19  5  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21  3  1  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007774-3D
FYIcenter.com

 34 35  0     0  0  0  0  0  0999 V2000
   -1.7970    1.9768   -3.5108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -1.9203    0.2401 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.3951    2.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -2.1992    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -2.6954   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    1.5892    1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -2.0277    0.9910 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -1.5210   -1.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.5424   -0.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -0.2234   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.7443    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -1.4921    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.1574   -1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    2.0927    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.5058   -1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -0.4695    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    2.4735   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.0281    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -1.9790   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -0.5267   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    1.0957    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    1.4532    3.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -1.8769    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -0.5835   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    2.9001    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -0.0670    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    3.5276   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -2.7922   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.2164   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    0.9945    4.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    1.9820    2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.1297    3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652    1.1919   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    2.2831    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
$$$$

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2024-03-23, 139👍, 0💬