Molecule FYI-1002029

A

Molecule Summary:

ID: FYI-1002029
Names:
InChIKey: FPJCOLPRFZWPHM-UHFFFAOYSA-N
SMILES: COc2cc(CC(C)C(C)C(=O)c1ccc(O)c(OC)c1)ccc2O

Received at FYIcenter.com on: 2023-01-19

Molecule ID: FYI-1002029 Edit

Molecule Structure InChIKey: FPJCOLPRFZWPHM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(CC(C)C(C)C(=O)c1ccc(O)c(OC)c1)ccc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002029
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002029-3D
FYIcenter.com

 49 50  0     1  0  0  0  0  0999 V2000
    2.1587   -2.3565   -1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    2.8730   -0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    2.1882    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    2.5555   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    2.7120    1.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -2.3612    0.5456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8530   -3.0670    0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2572   -1.8530   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -3.2522    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -4.3688   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -2.1102   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.7731   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.8327    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.5684   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -1.1166   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.5665   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.2815   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -0.7543    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -0.1187    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.2229    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.4743   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.4383    2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    1.5527    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    3.1390   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    2.3921   -2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -1.4945    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -3.3541    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -1.4518   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -2.6870   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -2.6697    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -3.7231    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -4.0467    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -4.8197   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -5.1053   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -4.1966   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.7746   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -2.1571   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.1700   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -1.6040    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321   -0.4004    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.4851    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    1.7647    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    2.7303    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.8027   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    4.2264   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    2.5801    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    3.3487   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    2.1814   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    1.6459   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-20, 3886👍, 0💬