Molecule FYI-1001791

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A

Molecule Summary:

ID: FYI-1001791
SMILES: O=S(C1=CC=C(N(SCC2=O)C2C3=CC=C(Br)C=C3)C=C1)(NC4=NOC(C)=C4)=O

Received at FYIcenter.com on: 2022-12-09

Molecule ID: FYI-1001791 Edit

Molecule Structure SMILES String: O=S(C1=CC=C(N(SCC2=O)C2C3=CC=C(Br)C=C3)C=C1)(NC4=NOC(C)=C4)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001791
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.9406    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.9624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    5.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693    5.1930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    6.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5756    8.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6366    7.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963    8.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8874    9.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8470   10.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155    9.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   10.9019    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    8.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    7.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 19 13  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 21  3  1  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 28 23  1  0  0  0  0
 29  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001791-3D
FYIcenter.com

 45 48  0  0  1  0  0  0  0  0999 V2000
    3.6334   -0.8865   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    0.0128   -0.1596 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    1.3948   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    2.6275   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    3.7322   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    3.6368   -2.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    4.7817   -3.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    4.8807   -4.1483 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128    5.9541   -5.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    5.8809   -5.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    6.1885   -6.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    5.5088   -4.1416 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5943    6.7706   -3.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    7.5069   -2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    8.6964   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    9.1648   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   10.7803   -1.3803 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    8.4537   -2.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    7.2644   -3.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    2.3791   -2.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    1.2636   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -0.7865   -1.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.5107   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    0.4995   -1.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    0.3649   -1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -0.7177   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -1.0370    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -1.2958   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.4894    1.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    2.7437   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    4.6863   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    5.5931   -6.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    6.9835   -5.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    4.8436   -4.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    7.1643   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    9.2474   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    8.8200   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    6.7353   -4.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    2.2383   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    0.3131   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -1.7687   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -0.4312   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -0.8571    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -2.0902   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -2.1607    0.4775 H   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
  2 22  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  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  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$

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2023-01-06, 2287👍, 0💬