Molecule FYI-1003315

A

Molecule Summary:

ID: FYI-1003315
Names:
InChIKey: MWUFKKKUOXKIGD-UHFFFAOYSA-N
SMILES: N#Cc3cc(c2cnc(NC1CC(CS(N)(=O)=O)C1)c(O)c2)ccc3O

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003315 Edit

Molecule Structure InChIKey: MWUFKKKUOXKIGD-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cnc(NC1CC(CS(N)(=O)=O)C1)c(O)c2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003315
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   15.2391    3.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0267    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521    3.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0267    0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    6.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  2  0  0  0  0
 21  6  1  0  0  0  0
 22  5  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  3  1  0  0  0  0
 25 24  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003315-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    4.6554   -1.1790    3.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.8259    2.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -0.3381    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626    0.7750    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    1.3146   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767    2.5395   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528    3.5988    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    4.7974    0.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557    4.9727   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894    6.2057   -1.3713 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0226    7.4329   -0.7883 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8571    8.6501   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7856    9.1788    0.2196 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6955   10.2057    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7415   10.7701    2.1763 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645   11.8246    2.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    9.6862    3.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322   11.5702    2.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    7.7144    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839    3.9569   -2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631    4.1514   -3.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415    2.7486   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.6647   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -0.4498   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.9354    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211   -1.9959    0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    1.2218    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    3.5341    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4891    6.0569   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    7.5762   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    9.2788   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8800    8.4198   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7616    9.5482    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    9.7989    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413   11.0931   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   11.4494    2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   12.7744    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124    7.5909    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3846    7.1705    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.1079   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    1.9942   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    1.0385   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -0.9109   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -2.2235   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1693👍, 0💬