Molecule FYI-1007972

A

Molecule Summary:

ID: FYI-1007972
Names:
InChIKey: CXVGEDCSTKKODG-UHFFFAOYSA-N
SMILES: COc2cc(O)c(C(=O)c1ccccc1)cc2S(=O)(=O)O

Received at FYIcenter.com on: 2024-03-22

Molecule ID: FYI-1007972 Edit

Molecule Structure InChIKey: CXVGEDCSTKKODG-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(O)c(C(=O)c1ccccc1)cc2S(=O)(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007972
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.1870    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    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
    4.8499    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    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
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2125    1.4000    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
  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  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
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007972-3D
FYIcenter.com

 33 34  0     0  0  0  0  0  0999 V2000
   -3.0753   -1.5668    0.4127 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.1995   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    2.8697    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -2.0295   -1.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    0.6341    2.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.6748    1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -1.0133    0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.2448    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.6108    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.4369    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    0.9896   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    1.8391    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    2.0313   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579    0.3837    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.1102    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.3896   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.3044    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.8632   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.7779   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -1.0573   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.9110   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -1.3877    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    2.9937   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -0.2527   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -0.0944    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -1.0808   -2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -0.9292    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.6086    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221   -1.4260   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.2887   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    1.8537   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    0.3922   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.3509   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
$$$$

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