Molecule FYI-1006250

A

Molecule Summary:

ID: FYI-1006250
Names:
InChIKey: WOUIJACXIRZSFY-UHFFFAOYSA-N
SMILES: COC(=O)C2=C(c1ccc(Cl)c(Cl)c1)CC3CCC2C3

Received at FYIcenter.com on: 2023-12-06

Molecule ID: FYI-1006250 Edit

Molecule Structure InChIKey: WOUIJACXIRZSFY-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C2=C(c1ccc(Cl)c(Cl)c1)CC3CCC2C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006250
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.1402    3.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666    3.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    3.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    5.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    3.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    7.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    9.2458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8419    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    2.0992    0.0000 C   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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 14  7  1  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  1  0  0  0  0
 19 18  1  0  0  0  0
 19  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006250-3D
FYIcenter.com

 36 38  0     1  0  0  0  0  0999 V2000
   -4.1819   -0.2352   -2.1080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158    0.0339    0.9104 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    2.4907    0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    2.1278   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.2573   -0.2283 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8957    0.0526   -0.4810 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0746   -1.2545   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -1.7931    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507   -0.2972    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -2.1240   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.3329   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -0.6808   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -0.5059    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    1.7452   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.4557   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.3905    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -0.2897   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -0.2244    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -0.1739    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    3.8993    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -3.2896   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.8721   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -1.2790   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -1.4343   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -2.3326    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -1.9709    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    0.3054    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -0.1441    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -2.6623    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -2.6155   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -0.5466   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.4280    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -0.1358    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    4.2933   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    4.3838    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    4.1078    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-14, 238👍, 0💬