Molecule FYI-1004898

A

Molecule Summary:

ID: FYI-1004898
Names:
InChIKey: ITHUWDONTHSZRK-UHFFFAOYSA-K
SMILES: C[Ru](Cl)(Cl)(Cl)(Cl)[n+]1cc[nH]c1.CS([CH2-])=O.[H+].c1c[nH]cn1

Received at FYIcenter.com on: 2023-09-27

Molecule ID: FYI-1004898 Edit

Molecule Structure InChIKey: ITHUWDONTHSZRK-UHFFFAOYSA-K

Molecule Structure SMILES String: C[Ru](Cl)(Cl)(Cl)(Cl)[n+]1cc[nH]c1.CS([CH2-])=O.[H+].c1c[nH]cn1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004898
FYIcenter.com

 21 19  0  0  0  0  0  0  0  0999 V2000
    3.3855    4.5660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    5.9584    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    5.1355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    6.5278    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    7.3507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    6.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.3889    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0403    6.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    4.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8882    2.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882    3.4899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9882    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8882    4.7023    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    7.8882    6.8024    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    4.5062    2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.3860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    1.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  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
 11  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004898-3D
FYIcenter.com

 37 35  0  0  0  0  0  0  0  0999 V2000
    2.2915    0.3174    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045    0.5672    0.4914 Ru  0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    1.1085    2.8031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7058   -1.5189    0.9136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    1.0963    0.0347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    0.1483   -1.9056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    2.4872   -0.1606 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5937    2.9284   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    4.2181   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    4.5630   -0.9278 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    3.4958   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -0.9742   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -2.7044   -0.9951 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.8139   -2.6728    0.7698 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.7273   -2.6185   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    3.0638    2.1835 H   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2385   -0.2529   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.2636   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.6934    0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    0.6451    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    0.9563    0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -0.6365    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    0.7144    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    0.9043    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    2.3853   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    4.8521   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314    5.4644   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    3.4497   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.1515   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804   -0.7881   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.8426   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.9784    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -1.8144    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.3974   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -2.3336   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -1.1808    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    1.3783    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

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2023-10-11, 3238👍, 0💬