Molecule FYI-1000330

Home > Molecule

A

Molecule Summary:

ID: FYI-1000330
SMILES: CCOC(=O)[C@@](C)(c1cc(cc(c1)F)F)NCC=C

Received at FYIcenter.com on: 2021-04-05

Molecule ID: FYI-1000330 Edit

Molecule Structure SMILES String: CCOC(=O)[C@@](C)(c1cc(cc(c1)F)F)NCC=C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000330
FYIcenter.com

 19 19  0  0  1  0  0  0  0  0999 V2000
    9.7868    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5634    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401    1.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    3.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515    3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    4.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    4.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    5.6504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3401    5.6504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4126    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000330-3D
FYIcenter.com

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.9500   -1.9957    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.0433    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600   -1.4871   -0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -1.1275   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487   -0.2134   -0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037   -2.0935   -2.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4166   -3.5050   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -1.6628   -3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.4381   -3.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.0764   -5.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -0.8830   -6.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -2.0933   -6.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -2.4964   -4.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -2.8898   -7.0656 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    1.0855   -5.1230 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024   -2.0548   -2.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0409   -2.9517   -3.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323   -2.9366   -3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   -4.0337   -2.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -1.7159    2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187   -2.0085    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -3.0207    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -0.0071    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -1.0786    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -3.5426   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028   -3.7768   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -4.2953   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    0.2667   -2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -0.5796   -7.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -3.4679   -4.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859   -2.2159   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469   -2.6226   -4.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839   -3.9802   -3.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0227   -1.9726   -3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233   -5.0187   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -3.9705   -2.9525 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 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-07-26, 2813👍, 0💬