Molecule FYI-1010715

A

Molecule Summary:

ID: FYI-1010715
Names:
InChIKey: MRYNUUPHFOGGKQ-UHFFFAOYSA-M
SMILES: CCCSc1ccc2c(c1)[nH]c(NC(=O)OC)[n+]2[Co](Cl)([n+]4c(NC(=O)OC)[nH]c3cc(SCCC)ccc34)[n+]6c(NC(=O)OC)[nH]c5cc(SCCC)ccc56

Received at FYIcenter.com on: 2024-07-05

Molecule ID: FYI-1010715 Edit

Molecule Structure InChIKey: MRYNUUPHFOGGKQ-UHFFFAOYSA-M

Molecule Structure SMILES String: CCCSc1ccc2c(c1)[nH]c(NC(=O)OC)[n+]2[Co](Cl)([n+]4c(NC(=O)OC)[nH]c3cc(SCCC)ccc34)[n+]6c(NC(=O)OC)[nH]c5cc(SCCC)ccc56

Download SDF Download SVG Structure in 2D SDF:

FYI-1010715
FYIcenter.com

 56 61  0  0  0  0  0  0  0  0999 V2000
    8.4456    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    9.1655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    6.1288    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    4.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    9.1655    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    7.7655    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8706    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0830    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5078    9.1655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7203    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9327    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1451    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1451    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9327    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7203    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4766    6.6329    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.2994    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4766    8.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6994    7.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3994    8.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6994   10.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7994    8.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4994   10.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580   10.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8706   11.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8706   12.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0830   13.3655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0830   14.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8706   15.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8706   16.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0830   17.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954   16.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954   15.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919   18.9348    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.3995   19.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8301   17.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   20.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995   20.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   19.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   21.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995   21.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 11 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 31  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 45 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010715-3D
FYIcenter.com

101106  0  0  0  0  0  0  0  0999 V2000
    3.3866   -0.7851   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701   -0.6757   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.6492   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400   -1.4465    0.4013 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   -2.6863    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -4.0238    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995   -4.9882    2.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   -4.6438    3.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -3.3459    4.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -2.3294    3.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -3.2199    5.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921   -4.4706    5.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355   -4.7134    7.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -3.9445    8.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -2.9591    7.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -4.3136    9.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086   -3.6432   10.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -5.4228    4.8535 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8913   -7.4041    4.8527 Co  0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -6.8637    5.8273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1556   -7.9792    3.4106 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8449   -8.1647    2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -8.0028    1.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -8.4409    1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -9.1310    2.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -8.1714    1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -8.6843    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9249   -8.5046    1.3271 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -8.6466    2.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2379   -9.0434    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   -9.1501    3.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502   -9.5235    2.8193 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927  -10.9968    3.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4312  -11.5109    3.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6811  -12.7637    4.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6177   -8.9208    4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852   -8.5616    4.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503   -8.3710    3.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290   -7.8258    6.6218 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3804   -8.7802    7.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -9.6501    7.3307 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -9.9383    6.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545   -9.5160    5.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364  -10.7433    6.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404  -10.9698    4.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705   -8.8987    8.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1672   -8.0319    8.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2718   -7.7991    9.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2215   -6.8388    8.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6193   -6.3916    9.9192 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5025   -7.9933    9.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7338   -7.8526   10.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5290   -9.1520   10.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469   -6.1671    7.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9345   -6.4334    6.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -7.3800    7.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -0.0614   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -0.5490   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -1.8074   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    0.3655   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -0.8919   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -2.6804   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -1.4203    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254   -4.3272    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -5.9492    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -1.3018    3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1145   -2.3282    5.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -5.5604    7.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964   -4.1605   11.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404   -2.5997   10.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910   -3.6238   10.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550   -7.5645    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -8.2362    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -8.4432    2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -9.7870    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536   -8.6762    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813   -9.2441    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2884  -11.7829    3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7984  -10.7341    4.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1334  -10.7162    4.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6450  -11.7460    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5131  -12.5571    5.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7360  -13.0866    4.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0144  -13.5880    4.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   -9.0136    5.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522   -8.4790    5.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870  -10.1315    8.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963  -11.6571    5.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986  -11.4193    4.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163  -10.0078    4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -9.5638    9.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3884   -8.3316   10.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8334   -8.2630    8.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -8.7778   10.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4081   -7.5562   11.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4024   -7.0595   10.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8989   -9.9591   11.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4043   -8.9963   11.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -9.4643    9.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7732   -5.4218    7.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8367   -5.9202    5.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2  3  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3  4  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 64  1  0  0  0  0
  7  8  1  0  0  0  0
  7 65  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 66  1  0  0  0  0
 11 12  1  0  0  0  0
 11 67  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 68  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 69  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  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 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 72  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  1  0  0  0  0
 28 76  1  0  0  0  0
 29 30  1  0  0  0  0
 29 38  2  0  0  0  0
 30 31  2  0  0  0  0
 30 77  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 35  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 37  2  0  0  0  0
 36 85  1  0  0  0  0
 37 38  1  0  0  0  0
 37 86  1  0  0  0  0
 39 40  2  0  0  0  0
 39 56  1  0  0  0  0
 40 41  1  0  0  0  0
 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 87  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
 46 47  1  0  0  0  0
 46 91  1  0  0  0  0
 47 48  1  0  0  0  0
 47 56  2  0  0  0  0
 48 49  2  0  0  0  0
 48 92  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 93  1  0  0  0  0
 51 94  1  0  0  0  0
 52 53  1  0  0  0  0
 52 95  1  0  0  0  0
 52 96  1  0  0  0  0
 53 97  1  0  0  0  0
 53 98  1  0  0  0  0
 53 99  1  0  0  0  0
 54 55  2  0  0  0  0
 54100  1  0  0  0  0
 55 56  1  0  0  0  0
 55101  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-25, 1230👍, 0💬