Molecule FYI-1002897

A

Molecule Summary:

ID: FYI-1002897
Names:
InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)O)c(NC1CCCCCCC1)cc2Cl

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002897 Edit

Molecule Structure InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)O)c(NC1CCCCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002897
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2747    7.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.0584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.8584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    6.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    9.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002897-3D
FYIcenter.com

 44 45  0     0  0  0  0  0  0999 V2000
   -2.7651   -2.9817    0.0860 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127   -0.3530   -0.2803 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    3.3841   -0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    2.7931    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.8822    0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -1.6330    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    0.1120    0.8118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154   -0.3823   -1.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.8748    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.7477   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -0.7930    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    0.5563   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -1.6247    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.9361   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -0.8126    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -0.2005   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.0052    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    1.1436    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -1.2619    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    1.0148    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.2525    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   -1.3908    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    2.4812    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.8909    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -0.8832   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -1.5898   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -1.1711    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    0.2441    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    0.4795   -2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    1.3887   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -2.4520    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -2.0969    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    1.4125   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    1.7250   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824   -1.4814    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   -0.0238    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -0.9788   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    0.2188   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    1.0372    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -2.1712    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397    1.8991    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -1.2661   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    0.4528   -2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    4.2815   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1150👍, 0💬