Molecule FYI-1003045

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A

Molecule Summary:

ID: FYI-1003045
Names:
InChIKey: DAHFWOIKSDQWES-AATRIKPKSA-N
SMILES: CCOC(=O)C(/C=C/c1csc(N(C)C)n1)CN

Received at FYIcenter.com on: 2023-05-09

Molecule ID: FYI-1003045 Edit

Molecule Structure InChIKey: DAHFWOIKSDQWES-AATRIKPKSA-N

Molecule Structure SMILES String: CCOC(=O)C(/C=C/c1csc(N(C)C)n1)CN

Download SDF Download SVG Structure in 2D SDF:

FYI-1003045
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    8.3272    6.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    6.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    2.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396    4.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7522    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.6240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003045-3D
FYIcenter.com

 37 37  0  0  1  0  0  0  0  0999 V2000
    5.4870   -1.4461    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    0.0657    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    0.3640   -0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.4845   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    0.6436   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.2628   -3.1246 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2963    1.5797   -3.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935    1.8629   -3.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    3.0839   -4.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    3.3240   -4.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    4.8977   -5.2362 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    5.1570   -5.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    6.3092   -5.5615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    7.4732   -6.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    6.4209   -5.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    4.1181   -4.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -0.5048   -4.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -0.8914   -5.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -1.7497    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498   -1.8623   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -1.8903    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.5361    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.4664    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -0.3969   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    2.3185   -3.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    1.1023   -3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    2.6762   -4.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    7.3624   -6.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    7.7147   -7.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    8.3377   -5.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    5.5184   -5.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    7.2429   -4.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694    6.6376   -6.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -1.4156   -3.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    0.0955   -4.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -1.5255   -5.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -1.4034   -5.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
$$$$

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2023-05-31, 3366👍, 0💬