Molecule FYI-1003056

A

Molecule Summary:

ID: FYI-1003056
Names:
InChIKey: SVGOUJYNVFSDMB-UHFFFAOYSA-N
SMILES: N#Cc3cc(c2cc(NC1CC(CS(N)(=O)=O)C1)cnc2N)ccc3O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003056 Edit

Molecule Structure InChIKey: SVGOUJYNVFSDMB-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(NC1CC(CS(N)(=O)=O)C1)cnc2N)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003056
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.9443    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9443    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9443    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9443    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1567    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1567    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    2.1075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    3.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    0.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  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  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  3  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003056-3D
FYIcenter.com

 45 47  0  0  1  0  0  0  0  0999 V2000
    1.9083    0.1162    2.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -0.0012    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -0.0721    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779    1.0764    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    1.0715   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945    2.3283   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    3.3332    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    4.5600    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    5.5113    1.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2746    6.6136    1.4401 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6728    6.1630    1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077    7.2039    3.0487 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4105    8.4622    2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3251    9.5912    4.1615 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418   10.8423    3.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869   10.1145    4.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    9.0642    5.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845    7.3061    2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855    4.7300   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770    3.8022   -1.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380    2.6363   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991    1.7450   -2.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960   -0.1630   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008   -1.3056   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -1.2514    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -2.3498    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    1.9955    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286    3.1574    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    5.7301    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662    7.3077    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    6.3100    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340    5.1317    2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8644    6.7562    4.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0440    8.9981    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700    8.2240    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6881   11.6870    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201   10.9582    4.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757    8.3197    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    6.7490    3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894    5.6549   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    2.2314   -3.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830    1.3912   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079   -0.2524   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985   -2.2162   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -3.0375   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2849👍, 0💬