Molecule FYI-1007010

A

Molecule Summary:

ID: FYI-1007010
Names:
InChIKey: HQWHKELJHUFLGD-UHFFFAOYSA-N
SMILES: COc4c(O)cc3oc2cc1OC(C)(C)C=Cc1c(O)c2c(=O)c3c4C/C=C(C)\\C

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1007010 Edit

Molecule Structure InChIKey: HQWHKELJHUFLGD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4c(O)cc3oc2cc1OC(C)(C)C=Cc1c(O)c2c(=O)c3c4C/C=C(C)\C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007010
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    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
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
  3 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007010-3D
FYIcenter.com

 54 57  0     0  0  0  0  0  0999 V2000
   -4.8085   -1.1244    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -2.1586    0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    2.3445   -0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -1.0371   -0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    1.6515   -0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -3.5608    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259   -0.2304    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.6621   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -0.6556    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.1236   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -0.5393   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -1.1906    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    1.0535   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796    1.1896   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -0.2665   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    0.5119   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -1.5800    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256    1.6142   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -1.8162    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7923   -0.8522   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009   -0.2230    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    1.0824   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -1.2829   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -2.8295    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -2.5620    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    1.9569    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    3.2980    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.1103    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    4.1120   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -1.8015   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949    1.8959   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.6048    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433    2.6501   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402   -0.9081   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7114   -0.2810   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0696   -1.8818   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825    0.1778    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761   -1.2419    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6161    0.3759    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    0.9588   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266    1.5441   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -3.8278    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    1.4331    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    2.6542   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -3.1611    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    3.4737    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    4.8009    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    4.6898    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    3.5795   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694    4.4711   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    4.9857   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761   -1.1115   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947   -2.3281   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316   -2.5104   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  2  0  0  0  0
  6 25  1  0  0  0  0
  6 45  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  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
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 269👍, 0💬