Molecule FYI-1002824

A

Molecule Summary:

ID: FYI-1002824
Names:
InChIKey: PYMMLRQNCFARGC-UHFFFAOYSA-N
SMILES: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2ccccc2

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002824 Edit

Molecule Structure InChIKey: PYMMLRQNCFARGC-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002824
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    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
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    5.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 13 14  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002824-3D
FYIcenter.com

 42 43  0     0  0  0  0  0  0999 V2000
    3.3590    2.7038    0.0037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -0.3049    0.7236 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.8476   -1.8821 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -3.0250    1.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -1.6761    0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077    0.7822    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -2.2326   -2.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -2.7365    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -0.2138    2.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.8026   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    0.0416    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    0.4982   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -1.0308   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.3424   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    1.5706   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -1.9602   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -3.9257   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -3.6013    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    1.9091   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    1.4370    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    3.2104   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    2.2665    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    4.0398   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    3.5678    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768   -2.7077    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -2.0480   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    2.5884   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -4.4227   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645   -4.5866    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.4533    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -4.5216   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -2.8972   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -1.0906    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    0.5896    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    0.4241    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    3.5958   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    1.8985    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    5.0531   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    4.2135    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -2.2722    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915   -3.6106    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -1.9743    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1703👍, 0💬