Molecule FYI-1011367

A

Molecule Summary:

ID: FYI-1011367
Names:
InChIKey: KMVCPSSUEJUKSS-UHFFFAOYSA-N
SMILES: C=C(C)C(=O)Oc2ccc(C(C)(C)c1ccc(O)cc1)cc2

Received at FYIcenter.com on: 2024-08-05

Molecule ID: FYI-1011367 Edit

Molecule Structure InChIKey: KMVCPSSUEJUKSS-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(C)C(=O)Oc2ccc(C(C)(C)c1ccc(O)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1011367
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   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
    9.6994    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  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
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011367-3D
FYIcenter.com

 42 43  0     0  0  0  0  0  0999 V2000
   -3.5648    0.5399   -0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -3.0921   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.5626    0.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    1.5952    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    1.3063    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    0.3562    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    2.3120    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    2.6980   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    1.6376    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.7175   -1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.2339   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -0.6802    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468    1.3804    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    0.4601   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -0.9247   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -1.8390    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.7917   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -1.9612   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -0.7215    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -0.9487   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9485   -2.2786    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409   -0.0204   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    2.5271    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    1.6988    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    3.2713    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    2.3349   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    3.0577   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    3.5688   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    2.0932    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    0.4474   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.0088   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -0.6099    1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    1.6404    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.0006   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -1.0084   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -2.6435    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -3.0057   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633   -3.0907   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -2.3754    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499   -2.4151    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876    0.9464   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3045   -0.2088   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1607👍, 0💬