Molecule FYI-1010224

A

Molecule Summary:

ID: FYI-1010224
Names:
InChIKey: XMKRPPDHECVAFY-UHFFFAOYSA-N
SMILES: O=C(Nc2nc(c1ccc[nH]1)cs2)c5ccc4nc(c3ccc(O)cc3)sc4c5

Received at FYIcenter.com on: 2024-06-03

Molecule ID: FYI-1010224 Edit

Molecule Structure InChIKey: XMKRPPDHECVAFY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2nc(c1ccc[nH]1)cs2)c5ccc4nc(c3ccc(O)cc3)sc4c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1010224
FYIcenter.com

 29 33  0  0  0  0  0  0  0  0999 V2000
    9.4612   11.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488   10.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363   11.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   10.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   11.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   10.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   11.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   11.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    9.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    8.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    9.1732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399    4.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9322    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6322    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9322    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6322    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0322    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7322    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7322    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0322    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5016    6.1288    0.0000 S   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  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
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 13 12  1  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 16  1  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
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 28 22  1  0  0  0  0
 29 21  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010224-3D
FYIcenter.com

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.4229   -0.3475   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    0.2072    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    0.2086    0.9497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.4726    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.3658   -0.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -1.7264   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -2.7480   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -3.1542   -2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172   -4.1610   -3.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -4.3474   -3.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -3.4755   -2.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -1.0796    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -0.0447    1.1296 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    1.0134    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    1.3683    2.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    2.0695    3.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    2.5659    2.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    3.4152    3.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363    3.8181    2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386    4.8937    2.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084    5.5214    3.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    6.5535    4.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5712    6.9852    3.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4738    7.9860    3.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193    6.3982    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078    5.3617    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845    2.9957    0.8498 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    2.2258    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396    1.3974    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.8113    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -2.7767   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -4.6908   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -5.0263   -4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -3.3788   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -1.1831    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    1.1056    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.2781    4.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    5.2071    4.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7374    7.0158    5.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013    8.2773    4.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832    6.7468    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934    4.9446    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    1.1057   -0.3535 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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  2  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 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
$$$$

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