Molecule FYI-1004036

A

Molecule Summary:

ID: FYI-1004036
Names:
InChIKey: UNQNIANBMFBFLI-UHFFFAOYSA-N
SMILES: O=N(=O)c3ccc(CSc2nnc(c1ccncc1)o2)cc3

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

Molecule ID: FYI-1004036 Edit

Molecule Structure InChIKey: UNQNIANBMFBFLI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)c3ccc(CSc2nnc(c1ccncc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004036
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
   11.3217    9.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    8.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5341    7.6203    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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  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  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004036-3D
FYIcenter.com

 32 34  0     0  0  0  0  0  0999 V2000
    0.3346   -1.8571   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.5110    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    0.6031   -1.0978 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1075    0.6027    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032    0.5338   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4907   -2.2109   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -2.7410    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222    2.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.1094    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    0.1367   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    0.1365    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    0.2939   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.2939    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -1.7087    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    1.4793    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763   -0.1574   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955    2.4573    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5790    0.8937   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    0.3873    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.3879   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    0.0760   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    0.0757    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.3513   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    0.3513    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    1.7804    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391   -1.1804   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    3.5097    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6480    0.7078   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
$$$$

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2023-09-05, 2589👍, 0💬