Molecule FYI-1003278

A

Molecule Summary:

ID: FYI-1003278
Names:
InChIKey: IYSSCLJVUNBGIM-UHFFFAOYSA-N
SMILES: COc4cccc(c3ncc(c2ccc1ccccc1c2)o3)c4OC

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003278 Edit

Molecule Structure InChIKey: IYSSCLJVUNBGIM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4cccc(c3ncc(c2ccc1ccccc1c2)o3)c4OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003278
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.4496    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    7.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4876    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2342    3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8799    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7029    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    8.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    8.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    6.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 25  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003278-3D
FYIcenter.com

 42 45  0     0  0  0  0  0  0999 V2000
   -0.2785   -0.2939   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    1.7534    0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1586    0.3508    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    1.6892   -0.8172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    0.0828   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    0.4464   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.8981    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.5864   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    0.9214   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -0.2620   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -1.2394    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    0.4414   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -1.7281    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.4097   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    1.2764   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -1.3731    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    1.7885   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -1.6355   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -0.2921    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    0.7877   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708   -0.5345    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -2.3374   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -1.6656   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    2.1674    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3412   -0.4419    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    1.9567   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -1.9213    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -2.7649    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    2.3133   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351   -2.4030    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.7144   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -2.1858   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464    1.4400   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -0.9142    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -3.4066   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299   -2.2755   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    3.2599    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609    1.8385    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    1.7767    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1590    0.2303    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6071   -0.8792   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643   -1.1951    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 831👍, 0💬