Molecule FYI-1002972

A

Molecule Summary:

ID: FYI-1002972
Names:
InChIKey: SKVSVIKXHIZKEX-CCEZHUSRSA-N
SMILES: CC(C)/C(=C\\2C1CCN(CC1)S2(=O)=O)C3CCCC3

Received at FYIcenter.com on: 2023-05-03

Molecule ID: FYI-1002972 Edit

Molecule Structure InChIKey: SKVSVIKXHIZKEX-CCEZHUSRSA-N

Molecule Structure SMILES String: CC(C)/C(=C\2C1CCN(CC1)S2(=O)=O)C3CCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002972
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.8009    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    5.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    4.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    6.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    7.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    6.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    5.9572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    7.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    5.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    5.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932    2.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    3.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  1  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 14  1  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002972-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    1.4027   -0.8145    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -0.0712   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -0.1032   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    1.3321    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    2.3017    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    3.6698    1.5059 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0371    4.7744    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    4.8273    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    3.7684    1.4024 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.3802    4.0011    2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    3.8858    2.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.1788    0.8651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    2.0613   -0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    1.2804    1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    1.5907    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    2.7449   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643    2.5501   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556    1.1337   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    0.4634    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -1.8744    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.4541    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.7814    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.7543    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.8249   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -0.9288   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -0.2679   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    3.7688    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.6208   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    5.7499    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    4.7065   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    5.8047    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    3.2942    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    4.9976    3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    3.0721    3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    4.8072    3.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    1.8149    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.7384   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    2.7044   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101    3.2714    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887    2.7019   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373    1.1563    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247    0.6017   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -0.3724    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339    0.0782   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1537👍, 0💬