Molecule FYI-1013766

A

Molecule Summary:

ID: FYI-1013766
Names:
InChIKey: PDVHRVFKTNVJOS-UHFFFAOYSA-M
SMILES: CC(C)(C)CNC(=O)c1cccc(S(=O)(=O)[O-])n1

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

Molecule ID: FYI-1013766 Edit

Molecule Structure InChIKey: PDVHRVFKTNVJOS-UHFFFAOYSA-M

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1013766
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 O   0  5  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-1013766-3D
FYIcenter.com

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.1450    0.7138   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    0.5060    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    1.7225    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    0.3912    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984   -0.7908    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -0.7909    1.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -1.4952    2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -2.1349    3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790   -1.4300    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956   -2.1056    3.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856   -2.0293    3.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5181   -1.2805    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192   -0.6420    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5245    0.3551    0.0229 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -0.2895   -1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172    1.7039    0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9526    0.1836    0.2962 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3514   -0.6947    1.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    1.6126   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.1374   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.8351   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    2.6437    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    1.8615    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    1.6089    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    1.2939    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    0.2543    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -0.4598   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -1.6596    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -0.9597    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512   -0.4179    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -2.6795    4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698   -2.5438    4.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5990   -1.1912    2.2558 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  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 901👍, 0💬