Molecule FYI-1014504

Home > Molecule

A

Molecule Summary:

ID: FYI-1014504
Names:
InChIKey: LHEXBVWUPVZGQS-UHFFFAOYSA-N
SMILES: N#CC2C(=O)Oc1cc(O)ccc1C2C3CC=CS3

Received at FYIcenter.com on: 2025-04-23

Molecule ID: FYI-1014504 Edit

Molecule Structure InChIKey: LHEXBVWUPVZGQS-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC2C(=O)Oc1cc(O)ccc1C2C3CC=CS3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014504
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.4281    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.3694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 11  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  3  0  0  0  0
 15  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014504-3D
FYIcenter.com

 30 32  0  0  1  0  0  0  0  0999 V2000
    0.9201   -0.0533    0.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -0.0533    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -0.0533    0.0280 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3113   -1.3037    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240   -2.3720    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -1.2152    0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    0.0166    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7662   -0.0281    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    1.1718    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8056    1.1986    1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    2.3937    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092    2.4262    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    1.2282    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.2106    0.8140 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7412    1.5023    2.3063 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1722    0.4839    3.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -0.4875    3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    0.0033    3.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    1.6397    2.6209 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.0219   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745   -0.9839    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1336    0.2889    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    3.3199    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    3.3868    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    2.0735    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    2.4814    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    0.9946    4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088   -0.0214    3.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -1.4930    3.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -0.5505    3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 2515👍, 0💬