Molecule FYI-1004026

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A

Molecule Summary:

ID: FYI-1004026
Names:
InChIKey: MZGOGKOHZPYKPB-UHFFFAOYSA-N
SMILES: COC(=O)CSc2nnc(c1cccnc1)o2

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004026 Edit

Molecule Structure InChIKey: MZGOGKOHZPYKPB-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CSc2nnc(c1cccnc1)o2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004026
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5398    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    6.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863    7.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940    7.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    6.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004026-3D
FYIcenter.com

 26 27  0     0  0  0  0  0  0999 V2000
   -2.2744    1.6663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    0.4922    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -1.7442   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    0.4475    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161    2.2912   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    2.7292   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -2.3311    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    0.0013    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.9800   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    0.3787   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    1.6454    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -0.1103    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.3582    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -0.5932   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940   -0.3879    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.9223    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384   -2.1846   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    1.4268   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -0.5612   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -0.5600    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -1.7397    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -0.3193   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -2.7187    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495   -1.8300   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512   -1.8332    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -3.2779   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1479👍, 0💬