Molecule FYI-1008802

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A

Molecule Summary:

ID: FYI-1008802
Names:
InChIKey: OEQXCRUJTPVPRC-UHFFFAOYSA-N
SMILES: C#CCNC(=O)c1cccnc1SC(C)C

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008802 Edit

Molecule Structure InChIKey: OEQXCRUJTPVPRC-UHFFFAOYSA-N

Molecule Structure SMILES String: C#CCNC(=O)c1cccnc1SC(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1008802
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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  6  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
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008802-3D
FYIcenter.com

 30 30  0     0  0  0  0  0  0999 V2000
   -0.8881    1.4425   -1.1274 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.8904   -1.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -0.1237   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.3016    0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    2.6193    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.0944   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -1.1539   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    2.5279    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    4.0305   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -2.3185    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -1.1101   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -2.3870    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796   -1.2722    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -1.2632    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    0.0919    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2030    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    2.3680    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    2.7703    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    3.2349    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    1.5292    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    4.3560   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    4.7441    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    4.1008   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -3.1833    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -3.2848    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -1.2745    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.4491    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -1.9461    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -1.6364   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604    2.1890    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  3  0  0  0  0
 16 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-29, 1109👍, 0💬