Molecule FYI-1010229

A

Molecule Summary:

ID: FYI-1010229
Names:
InChIKey: IHWYCDIAVJLQQQ-UHFFFAOYSA-M
SMILES: O=C(Nc2nc(c1ccc[nH]1)cs2)c5ccc4nc(c3ccc(O[Na])cc3)sc4c5

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

Molecule ID: FYI-1010229 Edit

Molecule Structure InChIKey: IHWYCDIAVJLQQQ-UHFFFAOYSA-M

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1010229
FYIcenter.com

 30 34  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
   14.1322    0.0000    0.0000 Na  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 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  2  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010229-3D
FYIcenter.com

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.5403   -0.2227    0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    0.6531   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    1.3209   -0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.1499    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    0.4104    1.9192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    0.4934    2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -0.1682    3.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -0.1157    4.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.8397    5.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -1.3079    5.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -0.8984    4.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    1.2864    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    1.9150    0.5812 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.9382   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    2.0708   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    2.3055   -3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    1.4065   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    1.5033   -4.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860    0.4668   -4.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    0.2627   -5.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    1.2026   -6.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794    0.9942   -7.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7775   -0.1532   -7.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6688   -0.3579   -8.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893    0.9856  -10.0126 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6458   -1.0906   -6.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.8849   -5.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5785   -0.5884   -3.1218 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    0.3120   -2.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    0.0567   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    1.9970   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    0.3928    4.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -1.0026    6.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -1.9104    6.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -1.1062    4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3879    2.7971   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    3.1655   -3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346    2.0953   -6.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759    1.7223   -8.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591   -1.9828   -6.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311   -1.6315   -4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -0.8220   -0.9093 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 31  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 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
$$$$

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2024-07-11, 1205👍, 0💬