Molecule FYI-1002900

A

Molecule Summary:

ID: FYI-1002900
Names:
InChIKey: XUXDCUQYQUMQNX-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)O)c(SCCc1ccccc1)cc2Cl

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

Molecule ID: FYI-1002900 Edit

Molecule Structure InChIKey: XUXDCUQYQUMQNX-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)O)c(SCCc1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002900
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2747    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    7.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   10.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002900-3D
FYIcenter.com

 37 38  0     0  0  0  0  0  0999 V2000
    2.4350    2.9375   -1.1459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    1.3220    0.5817 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -1.4705   -1.4087 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    2.4453   -0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    0.2754    0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -3.5949   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701   -3.2571    0.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    1.9198    2.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -0.8843   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.4382   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -0.7012   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.5739    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -1.4042   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -0.0839   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -0.7666    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.6393   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    1.2769   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -0.4824    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    1.0541   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -2.8067    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083    0.2571    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9626    1.7937   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    1.3951    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -1.9423   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -0.8342   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    0.6040   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.4756    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -1.3204    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    1.1938   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104   -1.3660    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073    1.3757   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -0.0527    2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    2.6802   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2079    1.9711    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    1.4533    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    2.9366    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -4.5363    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  2  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 21 23  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
 23 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1484👍, 0💬