Molecule FYI-1004182

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A

Molecule Summary:

ID: FYI-1004182
Names:
InChIKey: PTYVVZZUCFZGES-UHFFFAOYSA-N
SMILES: NC(=O)C(CS)NC(=O)c1ccccc1

Received at FYIcenter.com on: 2023-08-21

Molecule ID: FYI-1004182 Edit

Molecule Structure InChIKey: PTYVVZZUCFZGES-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)C(CS)NC(=O)c1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004182
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 N   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
    2.4249    3.5000    0.0000 C   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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004182-3D
FYIcenter.com

 27 27  0     1  0  0  0  0  0999 V2000
    2.4793    2.9624   -0.6574 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -1.0525   -1.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.3558    1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.3448    0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -1.6417   -0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    0.2311   -0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0205    1.4670    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -0.3184   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -0.9980    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.1213   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.1107   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    1.0449    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -0.9258   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    1.2297    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    0.2443    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    0.0632   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.6462    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    1.3272    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.8451    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -2.0296   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.8452    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -1.6933   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    2.1436    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.3888    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -1.3221   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -2.4685    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.9422   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 1649👍, 0💬