Molecule FYI-1002843

A

Molecule Summary:

ID: FYI-1002843
Names:
InChIKey: KLUHDZWPAPUVIW-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCO)c(S(=O)(=O)c1ccccc1)cc2Cl

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

Molecule ID: FYI-1002843 Edit

Molecule Structure InChIKey: KLUHDZWPAPUVIW-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCO)c(S(=O)(=O)c1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002843
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.4000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.7751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  8  9  1  0  0  0  0
  3  9  2  0  0  0  0
  3  5  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 12 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002843-3D
FYIcenter.com

 41 42  0     0  0  0  0  0  0999 V2000
    2.4554    3.5247    0.0527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    0.4711   -1.4627 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345    0.8749    0.5712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.9242   -1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    1.4514   -2.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -2.4594   -2.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -0.3448    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    2.1707    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -4.6523    1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -2.5246    0.1824 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    0.8382    2.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    0.5711   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -0.5765   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    0.7953    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.4643   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    1.8308   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    0.9673   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    1.9430   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -1.9087   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    2.3074   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    0.0177    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -3.8517    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    2.6979    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    0.4083    1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    1.7483    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -4.9116    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -1.3683   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    2.7280   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    3.0640   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -1.0306    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -2.0239    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -4.0406   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -3.8567    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    3.7415    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -0.3308    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    2.0524    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -0.0169    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.7023    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -5.9045    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -4.9031   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -5.3498    2.0456 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 26  1  0  0  0  0
  9 41  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 31  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  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 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  2  0  0  0  0
 21 30  1  0  0  0  0
 22 26  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1896👍, 0💬