Molecule FYI-1003111

A

Molecule Summary:

ID: FYI-1003111
Names:
InChIKey: LRPOCPQZRXSOGZ-CXUHLZMHSA-N
SMILES: O=N(=O)c3cccc(/C=N/n1c(S)nnc1c2ccccc2O)c3

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003111 Edit

Molecule Structure InChIKey: LRPOCPQZRXSOGZ-CXUHLZMHSA-N

Molecule Structure SMILES String: O=N(=O)c3cccc(/C=N/n1c(S)nnc1c2ccccc2O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003111
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.0571    0.8612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.4835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    5.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    7.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2156    6.9311    0.0000 O   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
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18  5  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003111-3D
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.0900    2.4211   -4.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    2.1092   -4.7419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    2.4018   -5.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    1.3370   -3.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    0.9953   -2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416    0.2473   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   -0.1616   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    0.1885   -2.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -0.2824   -3.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    0.1791   -4.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2950   -0.4033   -4.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6392   -1.7499   -4.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -3.0771   -4.2775 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9341   -1.8977   -4.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4717   -0.6517   -4.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4968    0.2504   -4.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7442    1.6909   -4.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9981    2.1917   -4.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3639    3.5240   -4.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4765    4.3909   -5.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    3.9244   -5.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    2.5836   -5.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    2.1483   -5.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    0.9410   -3.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    1.3014   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -0.0177   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -0.7483   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -1.0377   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087   -2.4030   -4.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7204    1.5248   -3.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3472    3.8727   -4.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7636    5.4231   -5.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5595    4.6112   -6.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.9112   -6.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    1.1965   -4.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 2324👍, 0💬