Molecule FYI-1005851

A

Molecule Summary:

ID: FYI-1005851
Names:
InChIKey: UUAWDWCVLMJOOM-IAMFDIQRSA-N
SMILES: CC(C)NC(=O)c3ccc2sc(C1C[C@H](O)[C@@H](CO)O1)nc2c3

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005851 Edit

Molecule Structure InChIKey: UUAWDWCVLMJOOM-IAMFDIQRSA-N

Molecule Structure SMILES String: CC(C)NC(=O)c3ccc2sc(C1C[C@H](O)[C@@H](CO)O1)nc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005851
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
   11.4079    9.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    9.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   11.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831    9.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    9.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706   11.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    9.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458    9.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    9.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    6.6689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    4.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    2.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    5.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458    6.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    7.6056    0.0000 C   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  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  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
 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
 15 16  1  1  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 12  2  0  0  0  0
 22 21  1  0  0  0  0
 22 10  1  0  0  0  0
 23 22  2  0  0  0  0
 23  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005851-3D
FYIcenter.com

 43 45  0  0  1  0  0  0  0  0999 V2000
    1.5322   -1.4909   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -0.5473   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.8381   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -1.1051    0.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -0.8200    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -0.0931    0.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -1.4384    2.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -2.6493    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -3.2217    4.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -2.5503    5.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -3.0002    6.6827 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587   -1.5657    6.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0583   -1.2852    7.8761 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8284    0.0227    7.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9936    0.4258    9.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1348   -0.2415    9.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7013   -0.0634    9.8590 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5971    0.9975    9.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159    0.4760   10.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492   -1.1928    9.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -0.8030    5.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298   -1.3468    4.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -0.7923    3.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -1.1145   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.6122   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -2.4850   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -0.4564   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1796    0.7993    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    1.2563   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    1.5306    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -1.4975    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -3.1866    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -4.1641    4.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7530   -2.1222    8.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2459    0.7898    7.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7750   -0.1131    7.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598    1.4997    9.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166   -1.1776    9.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597   -0.4332   10.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313    1.3026    8.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045    1.8815   10.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -0.3567    9.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033    0.1375    3.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  1  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  1  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 2639👍, 0💬