Molecule FYI-1003296

A

Molecule Summary:

ID: FYI-1003296
Names:
InChIKey: JSMRVXYDHGMPPA-UHFFFAOYSA-N
SMILES: COc4cccc(c3ncc(c1ccccc1OCc2ccccc2)o3)c4OC

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

Molecule ID: FYI-1003296 Edit

Molecule Structure InChIKey: JSMRVXYDHGMPPA-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4cccc(c3ncc(c1ccccc1OCc2ccccc2)o3)c4OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003296
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.8273    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    3.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    8.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    9.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   10.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   11.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   12.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   11.2787    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
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003296-3D
FYIcenter.com

 50 53  0     0  0  0  0  0  0999 V2000
    0.8094   -1.0529    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    1.0096    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -1.6080   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961   -0.8312   -0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -2.4983   -1.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -1.1457   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -1.5927   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -1.2450    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    0.1377    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -1.6450   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -1.2361   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.0163   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    2.2375   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -2.4689   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.8616    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    0.5506    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -0.8438    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    2.7156   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251   -1.6035    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7543   -0.3201    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -0.4694    2.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -0.4604    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    2.3258   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    3.5499    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    2.7703   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    3.9943    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    3.6045   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -0.5804   -2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2618   -0.4167    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -3.0228   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    2.1163   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    2.9801    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -3.0746   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -0.8654    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785    1.5436    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588   -2.2816   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    0.0004    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -0.1724    3.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.1445    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    1.6731   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    3.8586    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    2.4692   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    4.6431    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    3.9501   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -1.0002   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.2557   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.2287   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1008   -0.4668   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -1.0986    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    0.6253    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 21  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1532👍, 0💬