Molecule FYI-1001754

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A

Molecule Summary:

ID: FYI-1001754
SMILES: ClC1=CC(=CC(=C1)S(=O)(C)=O)C(=O)N[C@@H](C)C2N(N=C(C)N=2)C3=NC=CC=N3

Received at FYIcenter.com on: 2022-11-21

Molecule ID: FYI-1001754 Edit

Molecule Structure SMILES String: ClC1=CC(=CC(=C1)S(=O)(C)=O)C(=O)N[C@@H](C)C2N(N=C(C)N=2)C3=NC=CC=N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001754
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
   11.6796    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4672    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6547    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    5.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    4.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    6.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    7.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.2714    0.0000 N   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  3  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
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  6  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001754-3D
FYIcenter.com

 45 47  0  0  1  0  0  0  0  0999 V2000
   -2.3066    0.1634    1.0248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    0.2212    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    1.4497    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    1.5014    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.3158    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   -0.9020    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.9572    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -2.3942    1.3820 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -2.4292    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -2.1597    2.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -3.4798    1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    2.7796    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    2.8227    1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    3.8619    0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    5.0955   -0.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1232    4.9833   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    6.2657   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    7.5541    0.2623 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    8.3410    0.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    7.5337   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    8.0185   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    6.2510   -0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651    8.0999    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    7.3356    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    7.9150    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    9.2102    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    9.9063    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    9.3837    0.9800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    2.3534    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    0.3497    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837   -1.9048    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.3232    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -3.0738    3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -1.9767    3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.7744   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    5.1871    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    4.9264   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.0831   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    5.8393   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    9.1111   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    7.5932    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    7.7500   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    7.2849    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    9.6568    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   10.9368    1.5196 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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  1  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-12-14, 2161👍, 0💬