Molecule FYI-1008679

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A

Molecule Summary:

ID: FYI-1008679
Names:
InChIKey: GWLLWUMNUBVQDE-UHFFFAOYSA-N
SMILES: CCSc1nc(C)cc(=O)[nH]1

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

Molecule ID: FYI-1008679 Edit

Molecule Structure InChIKey: GWLLWUMNUBVQDE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCSc1nc(C)cc(=O)[nH]1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008679
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008679-3D
FYIcenter.com

 21 21  0     0  0  0  0  0  0999 V2000
   -2.0486   -0.6879    0.8300 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.5713   -0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -1.2512    0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    1.0351    0.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.9685   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -0.2305    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    0.0887   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.3113   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -2.1202   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.4032    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -0.1514   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -2.2237    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    1.1663   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.3232   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    0.5971   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -2.7490   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -2.7353    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -1.7881   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415   -1.2200   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    0.2746    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    0.3235   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
$$$$

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2024-04-29, 149👍, 0💬