Molecule FYI-1013765

A

Molecule Summary:

ID: FYI-1013765
Names:
InChIKey: RJBSELLVWXMLSA-UHFFFAOYSA-N
SMILES: CC(C)(C)CNC(=O)c1cccc(S(C)(=O)=O)n1

Received at FYIcenter.com on: 2025-01-24

Molecule ID: FYI-1013765 Edit

Molecule Structure InChIKey: RJBSELLVWXMLSA-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)CNC(=O)c1cccc(S(C)(=O)=O)n1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013765
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2747    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013765-3D
FYIcenter.com

 36 36  0  0  0  0  0  0  0  0999 V2000
    3.0612   -0.1321   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    0.7834    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633    2.2345   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    0.7104    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.3291    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    0.3778    1.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    0.5904    2.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.7858    3.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    0.5738    2.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014    0.7870    3.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931    0.8100    3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4138    0.6266    2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.4204    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3507    0.2092   -0.2028 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009   -0.0272   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9948    1.4669   -0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1073   -1.0291   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382    0.3790    1.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    0.1701   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.1728   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -0.1000   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    2.5726   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    2.3394   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.9171    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    1.0234   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    1.3618    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -0.3103    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -0.7051    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    0.9519    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130    0.0598    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    0.9419    4.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3847    0.9788    4.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4950    0.6476    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    0.8632   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360   -0.9120   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168   -0.1784   -2.3252 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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 931👍, 0💬